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

16
Patents

335.1151 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.122376 177.0
[M+Na]+ 358.104318 176.5
[M-H]- 334.107824 172.9
[M+NH4]+ 353.148923 187.4
[M+K]+ 374.078258 175.8
[M+H-H2O]+ 318.112360 169.2
[M+HCOO]- 380.113301 189.0
[M+CH3COO]- 394.128951 212.6
[M+Na-2H]- 356.089766 172.1
[M]+ 335.11455142 177.7
[M]- 335.11564858 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

literature stripe

Patent stripe

patents stripe