PubChemLite - [4,5,6,12,19,20,21,24,29,30,30,37,45,46,47,50,51-heptadecahydroxy-9,17,31,34,42,54,61-heptaoxo-65-(3,4,5-trihydroxybenzoyl)oxy-2,10,13,16,27,35,38,41,55,58,62-undecaoxadodecacyclo[34.15.6.514,26.111,15.118,22.125,29.03,8.028,33.039,56.043,48.049,53.023,60]pentahexaconta-1(51),3,5,7,18,20,22(64),23,25,32,43,45,47,49,52,59-hexadecaen-57-yl] 3,4,5-trihydroxybenzoate (C68H48O45)

Structural Information

Molecular Formula

SMILES

C1C2C3C(C(C(O2)O)OC(=O)C4=CC(=O)C(C5(C4OC6=C(O5)C(=C7C8=CC(=C(C(=C8O)O)O)C(=O)OC9C(COC(=O)C7=C6)OC(C(C9OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2OC2=C(C(=C(C(=C2)C(=O)O3)C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O)O)O)O)O)O)(O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O

InChI

InChI=1S/C68H48O45/c69-22-1-13(2-23(70)38(22)78)57(88)109-52-50-30-11-101-59(90)16-6-26(73)40(80)43(83)34(16)35-18(61(92)107-50)8-28(42(82)44(35)84)103-48-20(7-27(74)41(81)47(48)87)63(94)111-54-53(110-58(89)14-3-24(71)39(79)25(72)4-14)51-31(106-65(54)96)12-102-60(91)17-9-29-49(45(85)33(17)15-5-19(62(93)108-51)37(77)46(86)36(15)76)113-68(100)56(104-29)21(10-32(75)67(68,98)99)64(95)112-55(52)66(97)105-30/h1-10,30-31,50-56,65-66,69-74,76-87,96-100H,11-12H2

InChIKey

GVAZVNNLUHMGOF-UHFFFAOYSA-N

Compound name

[4,5,6,12,19,20,21,24,29,30,30,37,45,46,47,50,51-heptadecahydroxy-9,17,31,34,42,54,61-heptaoxo-65-(3,4,5-trihydroxybenzoyl)oxy-2,10,13,16,27,35,38,41,55,58,62-undecaoxadodecacyclo[34.15.6.514,26.111,15.118,22.125,29.03,8.028,33.039,56.043,48.049,53.023,60]pentahexaconta-1(51),3,5,7,18,20,22(64),23,25,32,43,45,47,49,52,59-hexadecaen-57-yl] 3,4,5-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]+	1585.1540	296.4
[M+Na]+	1607.1359	313.3
[M-H]-	1583.1394	302.5
[M+NH4]+	1602.1805	303.4
[M+K]+	1623.1099	297.7
[M+H-H2O]+	1567.1440	301.8
[M+HCOO]-	1629.1449	303.6
[M+CH3COO]-	1643.1606	304.5
[M+Na-2H]-	1605.1214	312.9
[M]+	1584.1462	311.4
[M]-	1584.1472	311.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1585.1540

296.4

[M+Na]+

1607.1359

313.3

[M-H]-

1583.1394

302.5

[M+NH4]+

1602.1805

303.4

[M+K]+

1623.1099

297.7

[M+H-H2O]+

1567.1440

301.8

[M+HCOO]-

1629.1449

303.6

[M+CH3COO]-

1643.1606

304.5

[M+Na-2H]-

1605.1214

312.9

[M]+

1584.1462

311.4

[M]-

1584.1472

311.4

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