PubChemLite - 6-cyano-2-(2-(4-ethyl-3-(4-morpholinopiperidin-1-yl)phenyl)propan-2-yl)-1h-indole-3-carboxylic acid (C30H36N4O3)

Structural Information

Molecular Formula

SMILES

CCC1=C(C=C(C=C1)C(C)(C)C2=C(C3=C(N2)C=C(C=C3)C#N)C(=O)O)N4CCC(CC4)N5CCOCC5

InChI

InChI=1S/C30H36N4O3/c1-4-21-6-7-22(18-26(21)34-11-9-23(10-12-34)33-13-15-37-16-14-33)30(2,3)28-27(29(35)36)24-8-5-20(19-31)17-25(24)32-28/h5-8,17-18,23,32H,4,9-16H2,1-3H3,(H,35,36)

InChIKey

FNWCKBDSBRNQIL-UHFFFAOYSA-N

Compound name

6-cyano-2-[2-[4-ethyl-3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propan-2-yl]-1H-indole-3-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]+	501.28603	225.3
[M+Na]+	523.26797	230.6
[M-H]-	499.27147	228.4
[M+NH4]+	518.31257	226.1
[M+K]+	539.24191	220.7
[M+H-H2O]+	483.27601	207.0
[M+HCOO]-	545.27695	227.4
[M+CH3COO]-	559.29260	227.7
[M+Na-2H]-	521.25342	219.7
[M]+	500.27820	214.7
[M]-	500.27930	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.28603

225.3

[M+Na]+

523.26797

230.6

[M-H]-

499.27147

228.4

[M+NH4]+

518.31257

226.1

[M+K]+

539.24191

220.7

[M+H-H2O]+

483.27601

207.0

[M+HCOO]-

545.27695

227.4

[M+CH3COO]-

559.29260

227.7

[M+Na-2H]-

521.25342

219.7

[M]+

500.27820

214.7

[M]-

500.27930

214.7

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

6-cyano-2-(2-(4-ethyl-3-(4-morpholinopiperidin-1-yl)phenyl)propan-2-yl)-1h-indole-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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