CID 131753192

Daidzin 4'-o-glucuronide

Structural Information

Molecular Formula
C27H28O15
SMILES
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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/C27H28O15/c28-8-16-18(30)19(31)22(34)26(41-16)40-12-5-6-13-15(7-12)38-9-14(17(13)29)10-1-3-11(4-2-10)39-27-23(35)20(32)21(33)24(42-27)25(36)37/h1-7,9,16,18-24,26-28,30-35H,8H2,(H,36,37)/t16-,18-,19+,20+,21+,22-,23-,24+,26-,27-/m1/s1
InChIKey
GYUSQHGUWBBSRO-VQFZQRBBSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]phenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

592.1428 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.15008 235.6
[M+Na]+ 615.13202 238.6
[M-H]- 591.13552 231.6
[M+NH4]+ 610.17662 236.8
[M+K]+ 631.10596 234.7
[M+H-H2O]+ 575.14006 226.9
[M+HCOO]- 637.14100 238.8
[M+CH3COO]- 651.15665 242.8
[M+Na-2H]- 613.11747 258.0
[M]+ 592.14225 246.2
[M]- 592.14335 246.2
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