CID 90657156

(e)-1-(l-cysteinylglycin-s-yl)-n-hydroxy-omega-(methylsulfanyl)heptan-1-imine

Structural Information

Molecular Formula
C13H25N3O4S2
SMILES
CSCCCCCC/C(=N\O)/SC[C@@H](C(=O)NCC(=O)O)N
InChI
InChI=1S/C13H25N3O4S2/c1-21-7-5-3-2-4-6-11(16-20)22-9-10(14)13(19)15-8-12(17)18/h10,20H,2-9,14H2,1H3,(H,15,19)(H,17,18)/b16-11+/t10-/m0/s1
InChIKey
OLIVGXOVIZTTSI-ADHQNKHFSA-N
Compound name
2-[[(2R)-2-amino-3-[(E)-N-hydroxy-C-(6-methylsulfanylhexyl)carbonimidoyl]sulfanylpropanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

351.12866 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.13594 180.3
[M+Na]+ 374.11788 179.8
[M-H]- 350.12138 176.0
[M+NH4]+ 369.16248 190.9
[M+K]+ 390.09182 175.4
[M+H-H2O]+ 334.12592 171.8
[M+HCOO]- 396.12686 187.9
[M+CH3COO]- 410.14251 215.1
[M+Na-2H]- 372.10333 175.4
[M]+ 351.12811 181.7
[M]- 351.12921 181.7
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.