CID 97535

S-(2,4-dinitrophenyl)glutathione

Structural Information

Molecular Formula
C16H19N5O10S
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10-/m0/s1
InChIKey
FXEUKVKGTKDDIQ-UWVGGRQHSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,4-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

158
References

500
Patents

473.08527 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.09255 218.4
[M+Na]+ 496.07449 226.1
[M-H]- 472.07799 227.6
[M+NH4]+ 491.11909 225.0
[M+K]+ 512.04843 219.9
[M+H-H2O]+ 456.08253 202.8
[M+HCOO]- 518.08347 214.6
[M+CH3COO]- 532.09912 221.3
[M+Na-2H]- 494.05994 209.2
[M]+ 473.08472 202.8
[M]- 473.08582 202.8
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.