CID 90657178

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

Structural Information

Molecular Formula
C12H23N3O4S2
SMILES
CSCCCCC/C(=N\O)/SC[C@@H](C(=O)NCC(=O)O)N
InChI
InChI=1S/C12H23N3O4S2/c1-20-6-4-2-3-5-10(15-19)21-8-9(13)12(18)14-7-11(16)17/h9,19H,2-8,13H2,1H3,(H,14,18)(H,16,17)/b15-10+/t9-/m0/s1
InChIKey
NNTFOZKQHHVOHU-JLBUCRLOSA-N
Compound name
2-[[(2R)-2-amino-3-[(E)-N-hydroxy-C-(5-methylsulfanylpentyl)carbonimidoyl]sulfanylpropanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

337.113 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.12028 176.4
[M+Na]+ 360.10222 176.3
[M-H]- 336.10572 172.2
[M+NH4]+ 355.14682 187.5
[M+K]+ 376.07616 172.0
[M+H-H2O]+ 320.11026 168.0
[M+HCOO]- 382.11120 184.2
[M+CH3COO]- 396.12685 212.2
[M+Na-2H]- 358.08767 171.8
[M]+ 337.11245 177.4
[M]- 337.11355 177.4
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.