CID 138040187

2247088-04-4

Structural Information

Molecular Formula
C7H13NO4
SMILES
COC(=O)CC[C@H](CC(=O)O)N
InChI
InChI=1S/C7H13NO4/c1-12-7(11)3-2-5(8)4-6(9)10/h5H,2-4,8H2,1H3,(H,9,10)/t5-/m1/s1
InChIKey
TYKOSXWRKVGJQW-RXMQYKEDSA-N
Compound name
(3R)-3-amino-6-methoxy-6-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

175.08446 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.09174 138.5
[M+Na]+ 198.07368 143.8
[M-H]- 174.07718 136.7
[M+NH4]+ 193.11828 157.1
[M+K]+ 214.04762 144.1
[M+H-H2O]+ 158.08172 133.2
[M+HCOO]- 220.08266 159.2
[M+CH3COO]- 234.09831 180.0
[M+Na-2H]- 196.05913 139.8
[M]+ 175.08391 138.7
[M]- 175.08501 138.7
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.