CID 189741

Beta-citrylglutamate(4-)

Structural Information

Molecular Formula
C11H15NO10
SMILES
C(CC(=O)O)[C@@H](C(=O)O)NC(=O)C(CC(=O)O)(CC(=O)O)O
InChI
InChI=1S/C11H15NO10/c13-6(14)2-1-5(9(19)20)12-10(21)11(22,3-7(15)16)4-8(17)18/h5,22H,1-4H2,(H,12,21)(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t5-/m0/s1
InChIKey
GAQNUGISBQJMKO-YFKPBYRVSA-N
Compound name
3-[[(1S)-1,3-dicarboxypropyl]carbamoyl]-3-hydroxypentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

115
Patents

321.0696 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.07688 164.6
[M+Na]+ 344.05882 177.2
[M+NH4]+ 339.10342 176.9
[M+K]+ 360.03276 172.8
[M-H]- 320.06232 177.4
[M+Na-2H]- 342.04427 158.2
[M]+ 321.06905 173.6
[M]- 321.07015 173.6
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

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