CID 16741472

2-butenoic acid, 4-[5-methoxy-1-[(4-cyanophenyl)methyl]-1h-indol-3-yl]-2-hydroxy-4-oxo-, ethyl ester, (2z)-

Structural Information

Molecular Formula
C23H20N2O5
SMILES
CCOC(=O)C(=O)/C=C(/C1=CN(C2=C1C=C(C=C2)OC)CC3=CC=C(C=C3)C#N)\O
InChI
InChI=1S/C23H20N2O5/c1-3-30-23(28)22(27)11-21(26)19-14-25(13-16-6-4-15(12-24)5-7-16)20-9-8-17(29-2)10-18(19)20/h4-11,14,26H,3,13H2,1-2H3/b21-11-
InChIKey
QAYLHGBYFVFEEG-NHDPSOOVSA-N
Compound name
ethyl (Z)-4-[1-[(4-cyanophenyl)methyl]-5-methoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.1372 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.14448 202.0
[M+Na]+ 427.12642 211.4
[M-H]- 403.12992 205.4
[M+NH4]+ 422.17102 211.7
[M+K]+ 443.10036 204.5
[M+H-H2O]+ 387.13446 186.7
[M+HCOO]- 449.13540 217.1
[M+CH3COO]- 463.15105 229.5
[M+Na-2H]- 425.11187 199.4
[M]+ 404.13665 201.8
[M]- 404.13775 201.8
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.