CID 90658958

Chebi:136825

Structural Information

Molecular Formula
C10H19N3O4S2
SMILES
CSCCC/C(=N\O)/SC[C@@H](C(=O)NCC(=O)O)N
InChI
InChI=1S/C10H19N3O4S2/c1-18-4-2-3-8(13-17)19-6-7(11)10(16)12-5-9(14)15/h7,17H,2-6,11H2,1H3,(H,12,16)(H,14,15)/b13-8+/t7-/m0/s1
InChIKey
CRFBBNBNLWWNBP-AXGKHFFLSA-N
Compound name
2-[[(2R)-2-amino-3-[(E)-N-hydroxy-C-(3-methylsulfanylpropyl)carbonimidoyl]sulfanylpropanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

309.0817 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.08898 168.4
[M+Na]+ 332.07092 169.2
[M-H]- 308.07442 164.6
[M+NH4]+ 327.11552 180.6
[M+K]+ 348.04486 165.3
[M+H-H2O]+ 292.07896 160.4
[M+HCOO]- 354.07990 176.9
[M+CH3COO]- 368.09555 206.4
[M+Na-2H]- 330.05637 164.6
[M]+ 309.08115 168.7
[M]- 309.08225 168.7
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.