CID 87693716

1373771-20-0

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]+ 248.07648 151.8
[M+Na]+ 270.05842 155.1
[M-H]- 246.06192 147.4
[M+NH4]+ 265.10302 165.7
[M+K]+ 286.03236 155.3
[M+H-H2O]+ 230.06646 146.1
[M+HCOO]- 292.06740 168.5
[M+CH3COO]- 306.08305 188.9
[M+Na-2H]- 268.04387 150.1
[M]+ 247.06865 151.6
[M]- 247.06975 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