CID 16070022

Avenic acid b

Structural Information

Molecular Formula
C8H15NO6
SMILES
C(CN[C@@H](CCO)C(=O)O)[C@@H](C(=O)O)O
InChI
InChI=1S/C8H15NO6/c10-4-2-5(7(12)13)9-3-1-6(11)8(14)15/h5-6,9-11H,1-4H2,(H,12,13)(H,14,15)/t5-,6-/m0/s1
InChIKey
YVTYLIZWVFUUMH-WDSKDSINSA-N
Compound name
(2S)-4-[[(1S)-1-carboxy-3-hydroxypropyl]amino]-2-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

221.08994 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.097216 148.6
[M+Na]+ 244.079158 151.6
[M-H]- 220.082664 142.8
[M+NH4]+ 239.123763 163.0
[M+K]+ 260.053098 151.2
[M+H-H2O]+ 204.087200 143.1
[M+HCOO]- 266.088141 164.4
[M+CH3COO]- 280.103791 182.7
[M+Na-2H]- 242.064606 147.7
[M]+ 221.08939142 146.7
[M]- 221.09048858 146.7
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