CID 129630523

Hexagalloylglucose

Structural Information

Molecular Formula
C48H36O30
SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)[C@](C=O)([C@](C(=O)C2=CC(=C(C(=C2)O)O)O)([C@@](C(=O)C3=CC(=C(C(=C3)O)O)O)([C@@](C(=O)C4=CC(=C(C(=C4)O)O)O)(C(C(=O)C5=CC(=C(C(=C5)O)O)O)(C(=O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)O
InChI
InChI=1S/C48H36O30/c49-13-44(74,38(68)14-1-20(50)32(62)21(51)2-14)46(76,41(71)17-7-26(56)35(65)27(57)8-17)48(78,43(73)19-11-30(60)37(67)31(61)12-19)47(77,42(72)18-9-28(58)36(66)29(59)10-18)45(75,39(69)15-3-22(52)33(63)23(53)4-15)40(70)16-5-24(54)34(64)25(55)6-16/h1-13,50-67,74-78H/t44-,46-,47-,48+/m1/s1
InChIKey
AGXNCMSMGJUERA-LUAHJADVSA-N
Compound name
(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxy-7-oxo-2,3,4,5,6-pentakis(3,4,5-trihydroxybenzoyl)-7-(3,4,5-trihydroxyphenyl)heptanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

1092.1292 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1093.1365 274.1
[M+Na]+ 1115.1184 281.7
[M-H]- 1091.1219 285.8
[M+NH4]+ 1110.1630 279.1
[M+K]+ 1131.0924 269.6
[M+H-H2O]+ 1075.1265 258.0
[M+HCOO]- 1137.1274 279.9
[M+CH3COO]- 1151.1431 282.4
[M+Na-2H]- 1113.1039 302.3
[M]+ 1092.1287 287.5
[M]- 1092.1297 287.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.