CID 104625

Gamma-carboxyglutamic acid

Structural Information

Molecular Formula
C6H9NO6
SMILES
C([C@@H](C(=O)O)N)C(C(=O)O)C(=O)O
InChI
InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1
InChIKey
UHBYWPGGCSDKFX-VKHMYHEASA-N
Compound name
(3S)-3-aminopropane-1,1,3-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

843
References

36149
Patents

191.04298 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.05026 138.1
[M+Na]+ 214.03220 142.5
[M-H]- 190.03570 133.7
[M+NH4]+ 209.07680 154.0
[M+K]+ 230.00614 143.0
[M+H-H2O]+ 174.04024 133.0
[M+HCOO]- 236.04118 154.7
[M+CH3COO]- 250.05683 178.7
[M+Na-2H]- 212.01765 136.5
[M]+ 191.04243 135.0
[M]- 191.04353 135.0
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.