CID 1549433

Ala-ser

Structural Information

Molecular Formula
C6H12N2O4
SMILES
C[C@@H](C(=O)N[C@@H](CO)C(=O)O)N
InChI
InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m0/s1
InChIKey
IPWKGIFRRBGCJO-IMJSIDKUSA-N
Compound name
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

13120
Patents

176.07971 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.08699 138.6
[M+Na]+ 199.06893 142.7
[M-H]- 175.07243 135.6
[M+NH4]+ 194.11353 155.9
[M+K]+ 215.04287 143.1
[M+H-H2O]+ 159.07697 133.1
[M+HCOO]- 221.07791 158.0
[M+CH3COO]- 235.09356 180.9
[M+Na-2H]- 197.05438 138.7
[M]+ 176.07916 134.9
[M]- 176.08026 134.9
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.