PubChemLite - Chembl364722 (C31H39N3O3)

Structural Information

Molecular Formula

SMILES

CN1CCCC(C1)CN(C)C(=O)CN2C3=C(C=C(C=C3)C(=O)O)C(=C2C4=CC=CC=C4)C5CCCCC5

InChI

InChI=1S/C31H39N3O3/c1-32-17-9-10-22(19-32)20-33(2)28(35)21-34-27-16-15-25(31(36)37)18-26(27)29(23-11-5-3-6-12-23)30(34)24-13-7-4-8-14-24/h4,7-8,13-16,18,22-23H,3,5-6,9-12,17,19-21H2,1-2H3,(H,36,37)

InChIKey

OOBFRGCZAQWSQO-UHFFFAOYSA-N

Compound name

3-cyclohexyl-1-[2-[methyl-[(1-methylpiperidin-3-yl)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]+	502.30641	224.2
[M+Na]+	524.28835	224.2
[M-H]-	500.29185	232.9
[M+NH4]+	519.33295	229.0
[M+K]+	540.26229	218.5
[M+H-H2O]+	484.29639	211.6
[M+HCOO]-	546.29733	234.4
[M+CH3COO]-	560.31298	228.6
[M+Na-2H]-	522.27380	217.2
[M]+	501.29858	219.1
[M]-	501.29968	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.30641

224.2

[M+Na]+

524.28835

224.2

[M-H]-

500.29185

232.9

[M+NH4]+

519.33295

229.0

[M+K]+

540.26229

218.5

[M+H-H2O]+

484.29639

211.6

[M+HCOO]-

546.29733

234.4

[M+CH3COO]-

560.31298

228.6

[M+Na-2H]-

522.27380

217.2

[M]+

501.29858

219.1

[M]-

501.29968

219.1

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

Chembl364722

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe