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

39556
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

literature stripe

Patent stripe

patents stripe