CID 90658680

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

Structural Information

Molecular Formula
C14H27N3O4S2
SMILES
CSCCCCCCC/C(=N\O)/SC[C@@H](C(=O)NCC(=O)O)N
InChI
InChI=1S/C14H27N3O4S2/c1-22-8-6-4-2-3-5-7-12(17-21)23-10-11(15)14(20)16-9-13(18)19/h11,21H,2-10,15H2,1H3,(H,16,20)(H,18,19)/b17-12+/t11-/m0/s1
InChIKey
AFUUQIYPOMVOTN-GBTTUNCCSA-N
Compound name
2-[[(2R)-2-amino-3-[(E)-N-hydroxy-C-(7-methylsulfanylheptyl)carbonimidoyl]sulfanylpropanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

365.1443 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.15158 184.2
[M+Na]+ 388.13352 183.3
[M-H]- 364.13702 179.7
[M+NH4]+ 383.17812 194.2
[M+K]+ 404.10746 178.7
[M+H-H2O]+ 348.14156 175.6
[M+HCOO]- 410.14250 191.5
[M+CH3COO]- 424.15815 218.0
[M+Na-2H]- 386.11897 179.0
[M]+ 365.14375 186.0
[M]- 365.14485 186.0
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.