CID 1549439

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-/m1/s1
InChIKey
IPWKGIFRRBGCJO-QWWZWVQMSA-N
Compound name
(2R)-2-[[(2R)-2-aminopropanoyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

119
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

literature stripe

Patent stripe

patents stripe