CID 110949

1h-indole-5-carboxylic acid, 2-[3-cyano-4-oxo-4-(phenylmethoxy)-2-butenylidene]-2,3-dihydro-1,3,3-trimethyl-, methyl ester

Structural Information

Molecular Formula
C25H24N2O4
SMILES
CC1(C2=C(C=CC(=C2)C(=O)OC)N(C1=CC=C(C#N)C(=O)OCC3=CC=CC=C3)C)C
InChI
InChI=1S/C25H24N2O4/c1-25(2)20-14-18(23(28)30-4)10-12-21(20)27(3)22(25)13-11-19(15-26)24(29)31-16-17-8-6-5-7-9-17/h5-14H,16H2,1-4H3
InChIKey
CMZXMMGJBKMTFM-UHFFFAOYSA-N
Compound name
methyl 2-(3-cyano-4-oxo-4-phenylmethoxybut-2-enylidene)-1,3,3-trimethylindole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.1736 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.18088 197.6
[M+Na]+ 439.16282 208.1
[M+NH4]+ 434.20742 200.4
[M+K]+ 455.13676 198.6
[M-H]- 415.16632 191.5
[M+Na-2H]- 437.14827 199.4
[M]+ 416.17305 196.4
[M]- 416.17415 196.4
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.