CID 16197486

[formyl-hexadecahydroxy-hexaoxo-bis[(3,4,5-trihydroxybenzoyl)oxy][?]yl] 3,4,5-trihydroxybenzoate

Structural Information

Molecular Formula
C75H52O47
SMILES
C1C(C2C(C(OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC6C(C(C(C(O6)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8OC9=C(C(=C(C(=C9)C(=O)O2)C2=C(C=CC(=C2O)O)C(=O)O1)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C15)O)O)O)O)O)O)O)O)C=O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O
InChI
InChI=1S/C75H52O47/c76-14-39-62(118-66(102)17-3-27(78)45(88)28(79)4-17)61-36(87)15-111-69(105)20-1-2-26(77)48(91)41(20)44-23(72(108)117-61)13-38(53(96)56(44)99)114-60-25(11-35(86)51(94)58(60)101)74(110)121-65-64(120-67(103)18-5-29(80)46(89)30(81)6-18)63-40(116-75(65)122-68(104)19-7-31(82)47(90)32(83)8-19)16-112-70(106)22-12-37(113-59-24(73(109)115-39)10-34(85)50(93)57(59)100)52(95)55(98)43(22)42-21(71(107)119-63)9-33(84)49(92)54(42)97/h1-14,36,39-40,61-65,75,77-101H,15-16H2
InChIKey
RHSBPCDEKRHOMB-UHFFFAOYSA-N
Compound name
[11-formyl-4,5,6,14,21,22,25,26,30,31,32,46,47,48,51,52-hexadecahydroxy-9,17,35,43,55,61-hexaoxo-38,58-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,16,28,36,39,42,56,62-nonaoxadecacyclo[38.12.5.413,27.137,41.03,8.018,23.029,34.044,49.050,54.024,60]dohexaconta-1(52),3,5,7,18(23),19,21,24,26,29,31,33,44,46,48,50,53,59-octadecaen-12-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1704.1678 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1705.1751 303.1
[M+Na]+ 1727.1570 320.2
[M-H]- 1703.1605 311.2
[M+NH4]+ 1722.2016 310.2
[M+K]+ 1743.1310 302.8
[M+H-H2O]+ 1687.1651 303.9
[M+HCOO]- 1749.1660 310.3
[M+CH3COO]- 1763.1817 311.0
[M+Na-2H]- 1725.1425 320.6
[M]+ 1704.1673 318.4
[M]- 1704.1683 318.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.