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 168.3
[M+Na]+ 345.06932 172.9
[M-H]- 321.07282 166.0
[M+NH4]+ 340.11392 182.0
[M+K]+ 361.04326 170.7
[M+H-H2O]+ 305.07736 163.3
[M+HCOO]- 367.07830 182.0
[M+CH3COO]- 381.09395 199.7
[M+Na-2H]- 343.05477 168.6
[M]+ 322.07955 166.5
[M]- 322.08065 166.5
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.