CID 16164119

3-o-digalloyl-1,2,4,6-tetra-o-beta-d-galloylglucose

Structural Information

Molecular Formula
C48H36O30
SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
InChI
InChI=1S/C48H36O30/c49-20-1-14(2-21(50)33(20)60)42(66)72-13-32-39(75-44(68)16-5-24(53)35(62)25(54)6-16)40(76-46(70)19-11-30(59)38(65)31(12-19)73-43(67)15-3-22(51)34(61)23(52)4-15)41(77-45(69)17-7-26(55)36(63)27(56)8-17)48(74-32)78-47(71)18-9-28(57)37(64)29(58)10-18/h1-12,32,39-41,48-65H,13H2/t32-,39-,40+,41-,48+/m1/s1
InChIKey
ZYDLAYCPLOHXHH-YHNAUUMRSA-N
Compound name
[(2R,3R,4S,5R,6S)-4-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-3,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1092.1292 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1093.1365 306.8
[M+Na]+ 1115.1184 313.4
[M-H]- 1091.1219 316.0
[M+NH4]+ 1110.1630 311.4
[M+K]+ 1131.0924 301.6
[M+H-H2O]+ 1075.1265 293.9
[M+HCOO]- 1137.1274 311.5
[M+CH3COO]- 1151.1431 313.4
[M+Na-2H]- 1113.1039 333.6
[M]+ 1092.1287 325.6
[M]- 1092.1297 325.6
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.