CID 5322038

1,2,3-tri-o-galloyl-beta-d-glucose

Structural Information

Molecular Formula
C27H24O18
SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)CO)O
InChI
InChI=1S/C27H24O18/c28-7-17-21(38)22(43-24(39)8-1-11(29)18(35)12(30)2-8)23(44-25(40)9-3-13(31)19(36)14(32)4-9)27(42-17)45-26(41)10-5-15(33)20(37)16(34)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1
InChIKey
MACFXELYCBWKGT-VFTFQOQOSA-N
Compound name
[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

636.09625 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.10353 232.6
[M+Na]+ 659.08547 235.1
[M+NH4]+ 654.13007 234.4
[M+K]+ 675.05941 238.4
[M-H]- 635.08897 228.1
[M+Na-2H]- 657.07092 254.2
[M]+ 636.09570 232.4
[M]- 636.09680 232.4
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

patents stripe