CID 169502206

2'-(glutathion-s-yl)-deschloro-diclofenac

Structural Information

Molecular Formula
C24H27ClN4O8S
SMILES
C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C24H27ClN4O8S/c25-14-5-3-7-18(22(14)29-16-6-2-1-4-13(16)10-20(31)32)38-12-17(23(35)27-11-21(33)34)28-19(30)9-8-15(26)24(36)37/h1-7,15,17,29H,8-12,26H2,(H,27,35)(H,28,30)(H,31,32)(H,33,34)(H,36,37)/t15-,17-/m0/s1
InChIKey
WVIHJYXEEMZIDD-RDJZCZTQSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[2-(carboxymethyl)anilino]-3-chlorophenyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

566.12384 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.13112 223.2
[M+Na]+ 589.11306 220.7
[M-H]- 565.11656 223.8
[M+NH4]+ 584.15766 223.6
[M+K]+ 605.08700 218.2
[M+H-H2O]+ 549.12110 215.2
[M+HCOO]- 611.12204 229.2
[M+CH3COO]- 625.13769 255.6
[M+Na-2H]- 587.09851 217.1
[M]+ 566.12329 225.7
[M]- 566.12439 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.