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]+ 619.10268 221.9
[M+Na]+ 641.08462 219.9
[M-H]- 617.08812 221.2
[M+NH4]+ 636.12922 222.7
[M+K]+ 657.05856 218.1
[M+H-H2O]+ 601.09266 218.3
[M+HCOO]- 663.09360 221.3
[M+CH3COO]- 677.10925 260.8
[M+Na-2H]- 639.07007 234.2
[M]+ 618.09485 225.7
[M]- 618.09595 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.