CID 11771619

3-hydroxy-2-oxindole-3-acetyl-aspartic acid

Structural Information

Molecular Formula
C14H14N2O7
SMILES
C1=CC=C2C(=C1)C(C(=O)N2)(CC(=O)N[C@@H](CC(=O)O)C(=O)O)O
InChI
InChI=1S/C14H14N2O7/c17-10(15-9(12(20)21)5-11(18)19)6-14(23)7-3-1-2-4-8(7)16-13(14)22/h1-4,9,23H,5-6H2,(H,15,17)(H,16,22)(H,18,19)(H,20,21)/t9-,14?/m0/s1
InChIKey
QMZGZQXNSUNJEY-CUVJYRNJSA-N
Compound name
(2S)-2-[[2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

322.0801 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.08738 169.5
[M+Na]+ 345.06932 173.8
[M+NH4]+ 340.11392 172.7
[M+K]+ 361.04326 174.1
[M-H]- 321.07282 164.6
[M+Na-2H]- 343.05477 168.9
[M]+ 322.07955 167.8
[M]- 322.08065 167.8
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.