PubChemLite - 1h-indole-5-carboxylic acid, 2-[3-cyano-4-oxo-4-(3-phenylpropoxy)-2-butenylidene]-2,3-dihydro-1,3,3-trimethyl-, methyl ester (C27H28N2O4)

Structural Information

Molecular Formula

SMILES

CC1(C2=C(C=CC(=C2)C(=O)OC)N(C1=CC=C(C#N)C(=O)OCCCC3=CC=CC=C3)C)C

InChI

InChI=1S/C27H28N2O4/c1-27(2)22-17-20(25(30)32-4)12-14-23(22)29(3)24(27)15-13-21(18-28)26(31)33-16-8-11-19-9-6-5-7-10-19/h5-7,9-10,12-15,17H,8,11,16H2,1-4H3

InChIKey

PTQRSTLQMHJFDC-UHFFFAOYSA-N

Compound name

methyl 2-[3-cyano-4-oxo-4-(3-phenylpropoxy)but-2-enylidene]-1,3,3-trimethylindole-5-carboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	445.21218	205.4
[M+Na]+	467.19412	215.5
[M+NH4]+	462.23872	207.9
[M+K]+	483.16806	205.6
[M-H]-	443.19762	199.2
[M+Na-2H]-	465.17957	206.7
[M]+	444.20435	204.2
[M]-	444.20545	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.21218

205.4

[M+Na]+

467.19412

215.5

[M+NH4]+

462.23872

207.9

[M+K]+

483.16806

205.6

[M-H]-

443.19762

199.2

[M+Na-2H]-

465.17957

206.7

[M]+

444.20435

204.2

[M]-

444.20545

204.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe