CID 131751605

(s)-2,3-dihydro-3,5-dihydroxy-2-oxo-3-indoleacetic acid 5-[glucosyl-(1->4)-b-d-glucoside]

Structural Information

Molecular Formula
C22H29NO15
SMILES
C1=CC2=C(C=C1OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)C(C(=O)N2)(CC(=O)O)O
InChI
InChI=1S/C22H29NO15/c24-5-10-13(28)14(29)16(31)20(36-10)38-18-11(6-25)37-19(17(32)15(18)30)35-7-1-2-9-8(3-7)22(34,4-12(26)27)21(33)23-9/h1-3,10-11,13-20,24-25,28-32,34H,4-6H2,(H,23,33)(H,26,27)
InChIKey
ADONHDUDLSXBIZ-UHFFFAOYSA-N
Compound name
2-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-2-oxo-1H-indol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

547.15375 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.16103 214.0
[M+Na]+ 570.14297 215.3
[M-H]- 546.14647 207.6
[M+NH4]+ 565.18757 213.6
[M+K]+ 586.11691 215.1
[M+H-H2O]+ 530.15101 203.8
[M+HCOO]- 592.15195 216.0
[M+CH3COO]- 606.16760 220.6
[M+Na-2H]- 568.12842 230.1
[M]+ 547.15320 214.0
[M]- 547.15430 214.0
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.