CID 169502127

2'-hydroxy-3'-glutathione conjugated diclofenac

Structural Information

Molecular Formula
C24H28Cl2N4O9S
SMILES
C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC(C2(O)Cl)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)Cl
InChI
InChI=1S/C24H28Cl2N4O9S/c25-13-5-7-17(24(26,39)21(13)30-15-4-2-1-3-12(15)9-19(32)33)40-11-16(22(36)28-10-20(34)35)29-18(31)8-6-14(27)23(37)38/h1-5,7,14,16-17,30,39H,6,8-11,27H2,(H,28,36)(H,29,31)(H,32,33)(H,34,35)(H,37,38)/t14-,16-,17?,24?/m0/s1
InChIKey
SJWSJRPRIKGPCS-UIQFTLACSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[5-[2-(carboxymethyl)anilino]-4,6-dichloro-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

618.0954 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.102676 221.9
[M+Na]+ 641.084618 219.9
[M-H]- 617.088124 221.2
[M+NH4]+ 636.129223 222.7
[M+K]+ 657.058558 218.1
[M+H-H2O]+ 601.092660 218.3
[M+HCOO]- 663.093601 221.3
[M+CH3COO]- 677.109251 260.8
[M+Na-2H]- 639.070066 234.2
[M]+ 618.09485142 225.7
[M]- 618.09594858 225.7
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.