PubChemLite - [4,5,6,20,21,22,25,26,30,31,32,38,46,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-12,58-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-64-yl] 2,3,4-trihydroxybenzoate (C75H52O48)

Structural Information

Molecular Formula

SMILES

C1C2C3C(C(C(O2)O)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)OCC7C(C(C(C(O7)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9OC2=C(C(=C(C(=C2)C(=O)O3)C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O)O)O)OC(=O)C1=C(C(=C(C=C1)O)O)O)OC(=O)C1=CC(=C(C(=C16)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O

InChI

InChI=1S/C75H52O48/c76-24-2-1-17(41(85)44(24)88)69(105)120-62-60-36-14-112-68(104)20-11-33(49(93)53(97)39(20)38-19(70(106)118-60)8-30(82)46(90)52(38)96)113-57-22(9-31(83)47(91)55(57)99)72(108)121-63-61(119-65(101)15-3-25(77)42(86)26(78)4-15)59-35(115-74(63)110)13-111-67(103)18-7-29(81)45(89)51(95)37(18)40-21(71(107)117-59)12-34(50(94)54(40)98)114-58-23(10-32(84)48(92)56(58)100)73(109)122-64(62)75(116-36)123-66(102)16-5-27(79)43(87)28(80)6-16/h1-12,35-36,59-64,74-100,110H,13-14H2

InChIKey

RZGKUVZIVMMAMQ-UHFFFAOYSA-N

Compound name

[4,5,6,20,21,22,25,26,30,31,32,38,46,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-12,58-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-64-yl] 2,3,4-trihydroxybenzoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1721.170076	304.2
[M+Na]+	1743.152018	321.9
[M-H]-	1719.155524	312.4
[M+NH4]+	1738.196623	311.6
[M+K]+	1759.125958	305.1
[M+H-H2O]+	1703.160060	306.8
[M+HCOO]-	1765.161001	311.6
[M+CH3COO]-	1779.176651	312.2
[M+Na-2H]-	1741.137466	321.7
[M]+	1720.16225142	319.8
[M]-	1720.16334858	319.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1721.170076

304.2

[M+Na]+

1743.152018

321.9

[M-H]-

1719.155524

312.4

[M+NH4]+

1738.196623

311.6

[M+K]+

1759.125958

305.1

[M+H-H2O]+

1703.160060

306.8

[M+HCOO]-

1765.161001

311.6

[M+CH3COO]-

1779.176651

312.2

[M+Na-2H]-

1741.137466

321.7

[M]+

1720.16225142

319.8

[M]-

1720.16334858

319.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe