CID 25201350

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

Structural Information

Molecular Formula
C55H40O34
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)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C7=CC(=C(C(=C7)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)O
InChI
InChI=1S/C55H40O34/c56-23-1-16(2-24(57)38(23)68)48(75)82-15-37-45(86-52(79)21-11-33(66)43(73)35(13-21)83-49(76)17-3-25(58)39(69)26(59)4-17)46(87-51(78)19-7-29(62)41(71)30(63)8-19)47(55(85-37)89-54(81)20-9-31(64)42(72)32(65)10-20)88-53(80)22-12-34(67)44(74)36(14-22)84-50(77)18-5-27(60)40(70)28(61)6-18/h1-14,37,45-47,55-74H,15H2/t37-,45-,46+,47-,55+/m1/s1
InChIKey
KRUHGJUVSMJNKV-YIVDHKKMSA-N
Compound name
[(2R,3R,4S,5R,6S)-3,5-bis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]-4,6-bis[(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

1244.1401 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1245.1474 327.0
[M+Na]+ 1267.1293 334.5
[M-H]- 1243.1328 339.4
[M+NH4]+ 1262.1739 332.3
[M+K]+ 1283.1033 321.5
[M+H-H2O]+ 1227.1374 314.1
[M+HCOO]- 1289.1383 331.9
[M+CH3COO]- 1303.1540 333.1
[M+Na-2H]- 1265.1148 354.6
[M]+ 1244.1396 345.4
[M]- 1244.1406 345.4
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.