PubChemLite - 1256584-78-7 (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	226.7
[M+Na]+	523.26797	238.0
[M+NH4]+	518.31257	228.2
[M+K]+	539.24191	229.8
[M-H]-	499.27147	224.7
[M+Na-2H]-	521.25342	227.7
[M]+	500.27820	226.8
[M]-	500.27930	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.28603

226.7

[M+Na]+

523.26797

238.0

[M+NH4]+

518.31257

228.2

[M+K]+

539.24191

229.8

[M-H]-

499.27147

224.7

[M+Na-2H]-

521.25342

227.7

[M]+

500.27820

226.8

[M]-

500.27930

226.8

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

1256584-78-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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