PubChemLite - 145131-46-0 (C31H44N4O)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)NCC2(CCCC2)C3=CN(C4=CC=CC=C43)CCN(C)C

InChI

InChI=1S/C31H44N4O/c1-22(2)24-13-11-14-25(23(3)4)29(24)33-30(36)32-21-31(16-9-10-17-31)27-20-35(19-18-34(5)6)28-15-8-7-12-26(27)28/h7-8,11-15,20,22-23H,9-10,16-19,21H2,1-6H3,(H2,32,33,36)

InChIKey

BJMKFBQFDITXJA-UHFFFAOYSA-N

Compound name

1-[[1-[1-[2-(dimethylamino)ethyl]indol-3-yl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea

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]+	489.35878	225.5
[M+Na]+	511.34072	227.0
[M-H]-	487.34422	235.5
[M+NH4]+	506.38532	237.5
[M+K]+	527.31466	222.6
[M+H-H2O]+	471.34876	215.7
[M+HCOO]-	533.34970	244.9
[M+CH3COO]-	547.36535	253.2
[M+Na-2H]-	509.32617	220.0
[M]+	488.35095	227.2
[M]-	488.35205	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.35878

225.5

[M+Na]+

511.34072

227.0

[M-H]-

487.34422

235.5

[M+NH4]+

506.38532

237.5

[M+K]+

527.31466

222.6

[M+H-H2O]+

471.34876

215.7

[M+HCOO]-

533.34970

244.9

[M+CH3COO]-

547.36535

253.2

[M+Na-2H]-

509.32617

220.0

[M]+

488.35095

227.2

[M]-

488.35205

227.2

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

145131-46-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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