CID 87693716

(2s)-2-(4-carboxybutanamido)butanedioic acid

Structural Information

Molecular Formula
C9H13NO7
SMILES
C(CC(=O)N[C@@H](CC(=O)O)C(=O)O)CC(=O)O
InChI
InChI=1S/C9H13NO7/c11-6(2-1-3-7(12)13)10-5(9(16)17)4-8(14)15/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/t5-/m0/s1
InChIKey
SLWTZAMGLJHWDB-YFKPBYRVSA-N
Compound name
(2S)-2-(4-carboxybutanoylamino)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

247.0692 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.076476 151.8
[M+Na]+ 270.058418 155.1
[M-H]- 246.061924 147.4
[M+NH4]+ 265.103023 165.7
[M+K]+ 286.032358 155.3
[M+H-H2O]+ 230.066460 146.1
[M+HCOO]- 292.067401 168.5
[M+CH3COO]- 306.083051 188.9
[M+Na-2H]- 268.043866 150.1
[M]+ 247.06865142 151.6
[M]- 247.06974858 151.6
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

patents stripe