PubChemLite - 1h-indole-5-carboxylic acid, 3-cyclohexyl-1-[2-[(cyclopropylmethyl)methylamino]-2-oxoethyl]-2-phenyl- (C28H32N2O3)

Structural Information

Molecular Formula

SMILES

CN(CC1CC1)C(=O)CN2C3=C(C=C(C=C3)C(=O)O)C(=C2C4=CC=CC=C4)C5CCCCC5

InChI

InChI=1S/C28H32N2O3/c1-29(17-19-12-13-19)25(31)18-30-24-15-14-22(28(32)33)16-23(24)26(20-8-4-2-5-9-20)27(30)21-10-6-3-7-11-21/h3,6-7,10-11,14-16,19-20H,2,4-5,8-9,12-13,17-18H2,1H3,(H,32,33)

InChIKey

ZWRKIUMZHMAWKD-UHFFFAOYSA-N

Compound name

3-cyclohexyl-1-[2-[cyclopropylmethyl(methyl)amino]-2-oxoethyl]-2-phenylindole-5-carboxylic acid

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]+	445.24858	202.6
[M+Na]+	467.23052	207.1
[M-H]-	443.23402	213.8
[M+NH4]+	462.27512	207.4
[M+K]+	483.20446	201.1
[M+H-H2O]+	427.23856	193.3
[M+HCOO]-	489.23950	219.3
[M+CH3COO]-	503.25515	210.0
[M+Na-2H]-	465.21597	199.4
[M]+	444.24075	203.8
[M]-	444.24185	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.24858

202.6

[M+Na]+

467.23052

207.1

[M-H]-

443.23402

213.8

[M+NH4]+

462.27512

207.4

[M+K]+

483.20446

201.1

[M+H-H2O]+

427.23856

193.3

[M+HCOO]-

489.23950

219.3

[M+CH3COO]-

503.25515

210.0

[M+Na-2H]-

465.21597

199.4

[M]+

444.24075

203.8

[M]-

444.24185

203.8

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, 3-cyclohexyl-1-[2-[(cyclopropylmethyl)methylamino]-2-oxoethyl]-2-phenyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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