CID 90657805

(e)-1-(glutathion-s-yl)-n-hydroxy-omega-(methylsulfanyl)pentan-1-imine

Structural Information

Molecular Formula
C16H28N4O7S2
SMILES
CSCCCC/C(=N\O)/SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C16H28N4O7S2/c1-28-7-3-2-4-13(20-27)29-9-11(15(24)18-8-14(22)23)19-12(21)6-5-10(17)16(25)26/h10-11,27H,2-9,17H2,1H3,(H,18,24)(H,19,21)(H,22,23)(H,25,26)/b20-13+/t10-,11-/m0/s1
InChIKey
YQUHLDHXDRTWFY-BOVADZLKSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(E)-N-hydroxy-C-(4-methylsulfanylbutyl)carbonimidoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

452.13995 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.14723 200.8
[M+Na]+ 475.12917 196.2
[M-H]- 451.13267 218.4
[M+NH4]+ 470.17377 217.5
[M+K]+ 491.10311 193.3
[M+H-H2O]+ 435.13721 191.3
[M+HCOO]- 497.13815 205.4
[M+CH3COO]- 511.15380 234.2
[M+Na-2H]- 473.11462 193.8
[M]+ 452.13940 206.8
[M]- 452.14050 206.8
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.