CID 7408270

Chebi:233104

Structural Information

Molecular Formula
C13H23N3O6S
SMILES
C[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCSC)NC(=O)C
InChI
InChI=1S/C13H23N3O6S/c1-7(11(19)16-10(6-17)13(21)22)14-12(20)9(4-5-23-3)15-8(2)18/h7,9-10,17H,4-6H2,1-3H3,(H,14,20)(H,15,18)(H,16,19)(H,21,22)/t7-,9-,10-/m0/s1
InChIKey
ZDPGZVPOLKESGX-HGNGGELXSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

349.13077 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.13805 182.0
[M+Na]+ 372.11999 181.0
[M-H]- 348.12349 177.8
[M+NH4]+ 367.16459 191.8
[M+K]+ 388.09393 180.8
[M+H-H2O]+ 332.12803 174.3
[M+HCOO]- 394.12897 192.7
[M+CH3COO]- 408.14462 215.9
[M+Na-2H]- 370.10544 175.5
[M]+ 349.13022 182.4
[M]- 349.13132 182.4
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.