CID 5743057

Chembl2262610

Structural Information

Molecular Formula
C19H15NO4
SMILES
C1=CC=C(C=C1)CN2C3=CC=CC=C3C=C2/C(=C/C(=O)C(=O)O)/O
InChI
InChI=1S/C19H15NO4/c21-17(11-18(22)19(23)24)16-10-14-8-4-5-9-15(14)20(16)12-13-6-2-1-3-7-13/h1-11,21H,12H2,(H,23,24)/b17-11-
InChIKey
JWMOMKKBIXFXMQ-BOPFTXTBSA-N
Compound name
(Z)-4-(1-benzylindol-2-yl)-4-hydroxy-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.1001 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.10738 173.8
[M+Na]+ 344.08932 180.9
[M-H]- 320.09282 177.9
[M+NH4]+ 339.13392 187.5
[M+K]+ 360.06326 175.7
[M+H-H2O]+ 304.09736 166.1
[M+HCOO]- 366.09830 192.4
[M+CH3COO]- 380.11395 202.3
[M+Na-2H]- 342.07477 174.9
[M]+ 321.09955 174.8
[M]- 321.10065 174.8
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.