CID 90657421

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

Structural Information

Molecular Formula
C19H34N4O7S2
SMILES
CSCCCCCCC/C(=N\O)/SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C19H34N4O7S2/c1-31-10-6-4-2-3-5-7-16(23-30)32-12-14(18(27)21-11-17(25)26)22-15(24)9-8-13(20)19(28)29/h13-14,30H,2-12,20H2,1H3,(H,21,27)(H,22,24)(H,25,26)(H,28,29)/b23-16+/t13-,14-/m0/s1
InChIKey
BTIMTMCNIPNGRC-BMSRQDKOSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(E)-N-hydroxy-C-(7-methylsulfanylheptyl)carbonimidoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

494.1869 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.19418 234.5
[M+Na]+ 517.17612 251.4
[M+NH4]+ 512.22072 241.9
[M+K]+ 533.15006 242.2
[M-H]- 493.17962 242.0
[M+Na-2H]- 515.16157 243.3
[M]+ 494.18635 239.6
[M]- 494.18745 239.6
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.