CID 90657412

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

Structural Information

Molecular Formula
C20H36N4O7S2
SMILES
CSCCCCCCCC/C(=N\O)/SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C20H36N4O7S2/c1-32-11-7-5-3-2-4-6-8-17(24-31)33-13-15(19(28)22-12-18(26)27)23-16(25)10-9-14(21)20(29)30/h14-15,31H,2-13,21H2,1H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30)/b24-17+/t14-,15-/m0/s1
InChIKey
GPZLPQNMTKAECU-KWBVRPRRSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(E)-N-hydroxy-C-(8-methylsulfanyloctyl)carbonimidoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

508.20255 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.20983 237.8
[M+Na]+ 531.19177 254.7
[M+NH4]+ 526.23637 245.1
[M+K]+ 547.16571 245.6
[M-H]- 507.19527 245.0
[M+Na-2H]- 529.17722 246.3
[M]+ 508.20200 242.8
[M]- 508.20310 242.8
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.