CID 100956536

4'-hydroxy-3'-glutathione conjugated diclofenac

Structural Information

Molecular Formula
C24H26Cl2N4O9S
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

compound 2d structure
2
Annotation Hits

0
References

0
Patents

616.0798 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.08708 225.0
[M+Na]+ 639.06902 223.7
[M-H]- 615.07252 225.1
[M+NH4]+ 634.11362 224.2
[M+K]+ 655.04296 221.3
[M+H-H2O]+ 599.07706 219.6
[M+HCOO]- 661.07800 225.7
[M+CH3COO]- 675.09365 262.3
[M+Na-2H]- 637.05447 241.3
[M]+ 616.07925 229.9
[M]- 616.08035 229.9
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.