CID 155656

Tolmetin glucuronide

Structural Information

Molecular Formula
C21H23NO9
SMILES
CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C21H23NO9/c1-10-3-5-11(6-4-10)15(24)13-8-7-12(22(13)2)9-14(23)30-21-18(27)16(25)17(26)19(31-21)20(28)29/h3-8,16-19,21,25-27H,9H2,1-2H3,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
InChIKey
MEFIGCPEYJZFFC-ZFORQUDYSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

2
Patents

433.13727 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.14455 196.5
[M+Na]+ 456.12649 200.8
[M-H]- 432.12999 201.0
[M+NH4]+ 451.17109 202.0
[M+K]+ 472.10043 200.0
[M+H-H2O]+ 416.13453 188.9
[M+HCOO]- 478.13547 207.0
[M+CH3COO]- 492.15112 223.0
[M+Na-2H]- 454.11194 190.1
[M]+ 433.13672 197.7
[M]- 433.13782 197.7
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.