CID 101519310

Genistein diglucuronide

Structural Information

Molecular Formula
C27H26O17
SMILES
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C27H26O17/c28-12-5-10(42-27-21(35)17(31)19(33)23(44-27)25(38)39)6-13-14(12)15(29)11(7-40-13)8-1-3-9(4-2-8)41-26-20(34)16(30)18(32)22(43-26)24(36)37/h1-7,16-23,26-28,30-35H,(H,36,37)(H,38,39)/t16-,17-,18-,19-,20+,21+,22-,23-,26+,27+/m0/s1
InChIKey
DFJSPRNCKDBZIJ-MWBUVXCNSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[4-[7-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-4-oxochromen-3-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

622.117 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.12428 238.2
[M+Na]+ 645.10622 240.6
[M-H]- 621.10972 235.4
[M+NH4]+ 640.15082 239.6
[M+K]+ 661.08016 236.7
[M+H-H2O]+ 605.11426 230.0
[M+HCOO]- 667.11520 241.5
[M+CH3COO]- 681.13085 245.4
[M+Na-2H]- 643.09167 261.4
[M]+ 622.11645 249.8
[M]- 622.11755 249.8
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