PubChemLite - 1256584-77-6 (C34H44N4O3)

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)OC(C)(C)C)N4CCC(CC4)N5CCOCC5

InChI

InChI=1S/C34H44N4O3/c1-7-24-9-10-25(21-29(24)38-14-12-26(13-15-38)37-16-18-40-19-17-37)34(5,6)31-30(32(39)41-33(2,3)4)27-11-8-23(22-35)20-28(27)36-31/h8-11,20-21,26,36H,7,12-19H2,1-6H3

InChIKey

ULNYFVQKXJYKEQ-UHFFFAOYSA-N

Compound name

tert-butyl 6-cyano-2-[2-[4-ethyl-3-(4-morpholin-4-ylpiperidin-1-yl)phenyl]propan-2-yl]-1H-indole-3-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]+	557.34868	239.4
[M+Na]+	579.33062	250.0
[M+NH4]+	574.37522	240.4
[M+K]+	595.30456	242.1
[M-H]-	555.33412	237.2
[M+Na-2H]-	577.31607	240.4
[M]+	556.34085	239.5
[M]-	556.34195	239.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.34868

239.4

[M+Na]+

579.33062

250.0

[M+NH4]+

574.37522

240.4

[M+K]+

595.30456

242.1

[M-H]-

555.33412

237.2

[M+Na-2H]-

577.31607

240.4

[M]+

556.34085

239.5

[M]-

556.34195

239.5

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

1256584-77-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe