CID 169502244

3'-hydroxy-2'glutathione conjugated monoclofenac

Structural Information

Molecular Formula
C24H29ClN4O9S
SMILES
C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC(C2SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)Cl
InChI
InChI=1S/C24H29ClN4O9S/c25-13-5-7-17(30)22(21(13)29-15-4-2-1-3-12(15)9-19(32)33)39-11-16(23(36)27-10-20(34)35)28-18(31)8-6-14(26)24(37)38/h1-5,7,14,16-17,22,29-30H,6,8-11,26H2,(H,27,36)(H,28,31)(H,32,33)(H,34,35)(H,37,38)/t14-,16-,17?,22?/m0/s1
InChIKey
YNZKCNOAGUCBTD-JTSWSMOISA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[2-(carboxymethyl)anilino]-3-chloro-6-hydroxycyclohexa-2,4-dien-1-yl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

584.1344 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.14168 224.0
[M+Na]+ 607.12362 220.5
[M-H]- 583.12712 223.1
[M+NH4]+ 602.16822 223.1
[M+K]+ 623.09756 218.8
[M+H-H2O]+ 567.13166 216.6
[M+HCOO]- 629.13260 227.3
[M+CH3COO]- 643.14825 258.4
[M+Na-2H]- 605.10907 216.8
[M]+ 584.13385 225.3
[M]- 584.13495 225.3
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.