CID 7408277

Chebi:233102

Structural Information

Molecular Formula
C12H21N3O6S
SMILES
C[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCSC)NC=O
InChI
InChI=1S/C12H21N3O6S/c1-7(10(18)15-9(5-16)12(20)21)14-11(19)8(13-6-17)3-4-22-2/h6-9,16H,3-5H2,1-2H3,(H,13,17)(H,14,19)(H,15,18)(H,20,21)/t7-,8-,9-/m0/s1
InChIKey
FRPHJRVMOFQLPK-CIUDSAMLSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-formamido-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

335.1151 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.12238 177.0
[M+Na]+ 358.10432 176.5
[M-H]- 334.10782 172.9
[M+NH4]+ 353.14892 187.4
[M+K]+ 374.07826 175.8
[M+H-H2O]+ 318.11236 169.2
[M+HCOO]- 380.11330 189.0
[M+CH3COO]- 394.12895 212.6
[M+Na-2H]- 356.08977 172.1
[M]+ 335.11455 177.7
[M]- 335.11565 177.7
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.