4'-hydroxy-3'-glutathione conjugated diclofenac (C24H26Cl2N4O9S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C(=C2Cl)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O)Cl

InChI

InChI=1S/C24H26Cl2N4O9S/c25-12-8-16(31)22(20(26)21(12)30-14-4-2-1-3-11(14)7-18(33)34)40-10-15(23(37)28-9-19(35)36)29-17(32)6-5-13(27)24(38)39/h1-4,8,13,15,30-31H,5-7,9-10,27H2,(H,28,37)(H,29,32)(H,33,34)(H,35,36)(H,38,39)/t13-,15-/m0/s1

InChIKey

YJUAUVMEWPNZGU-ZFWWWQNUSA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[3-[2-(carboxymethyl)anilino]-2,4-dichloro-6-hydroxyphenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	617.087076	225.0
[M+Na]+	639.069018	223.7
[M-H]-	615.072524	225.1
[M+NH4]+	634.113623	224.2
[M+K]+	655.042958	221.3
[M+H-H2O]+	599.077060	219.6
[M+HCOO]-	661.078001	225.7
[M+CH3COO]-	675.093651	262.3
[M+Na-2H]-	637.054466	241.3
[M]+	616.07925142	229.9
[M]-	616.08034858	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.087076

225.0

[M+Na]+

639.069018

223.7

[M-H]-

615.072524

225.1

[M+NH4]+

634.113623

224.2

[M+K]+

655.042958

221.3

[M+H-H2O]+

599.077060

219.6

[M+HCOO]-

661.078001

225.7

[M+CH3COO]-

675.093651

262.3

[M+Na-2H]-

637.054466

241.3

[M]+

616.07925142

229.9

[M]-

616.08034858

229.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4'-hydroxy-3'-glutathione conjugated diclofenac

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe