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]+ 585.141676 224.0
[M+Na]+ 607.123618 220.5
[M-H]- 583.127124 223.1
[M+NH4]+ 602.168223 223.1
[M+K]+ 623.097558 218.8
[M+H-H2O]+ 567.131660 216.6
[M+HCOO]- 629.132601 227.3
[M+CH3COO]- 643.148251 258.4
[M+Na-2H]- 605.109066 216.8
[M]+ 584.13385142 225.3
[M]- 584.13494858 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

literature stripe

Patent stripe

No patent data available for this compound.