CID 11660295

Ethyl (z)-4-(1-benzylindol-3-yl)-2-hydroxy-4-oxo-but-2-enoate

Structural Information

Molecular Formula
C21H19NO4
SMILES
CCOC(=O)C(=O)/C=C(/C1=CN(C2=CC=CC=C21)CC3=CC=CC=C3)\O
InChI
InChI=1S/C21H19NO4/c1-2-26-21(25)20(24)12-19(23)17-14-22(13-15-8-4-3-5-9-15)18-11-7-6-10-16(17)18/h3-12,14,23H,2,13H2,1H3/b19-12-
InChIKey
UBSMFAHVTVZEQN-UNOMPAQXSA-N
Compound name
ethyl (Z)-4-(1-benzylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

349.1314 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.13868 183.3
[M+Na]+ 372.12062 189.9
[M-H]- 348.12412 188.4
[M+NH4]+ 367.16522 196.6
[M+K]+ 388.09456 185.1
[M+H-H2O]+ 332.12866 174.9
[M+HCOO]- 394.12960 202.7
[M+CH3COO]- 408.14525 209.8
[M+Na-2H]- 370.10607 183.7
[M]+ 349.13085 186.7
[M]- 349.13195 186.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.