PubChemLite - Ds-3801b (C28H39N3O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN(CCN1)CC2=C(C=C(C=C2)N(C)C(=O)C3CCC(CC3)OC4=CC=CC(=C4)CO)C

InChI

InChI=1S/C28H39N3O3/c1-20-15-25(10-7-24(20)18-31-14-13-29-21(2)17-31)30(3)28(33)23-8-11-26(12-9-23)34-27-6-4-5-22(16-27)19-32/h4-7,10,15-16,21,23,26,29,32H,8-9,11-14,17-19H2,1-3H3/t21-,23?,26?/m0/s1

InChIKey

XCVUPJBVKKACQB-ZMWWRJPQSA-N

Compound name

4-[3-(hydroxymethyl)phenoxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide

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]+	466.30641	219.2
[M+Na]+	488.28835	230.0
[M+NH4]+	483.33295	224.6
[M+K]+	504.26229	222.7
[M-H]-	464.29185	225.6
[M+Na-2H]-	486.27380	225.1
[M]+	465.29858	222.3
[M]-	465.29968	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.30641

219.2

[M+Na]+

488.28835

230.0

[M+NH4]+

483.33295

224.6

[M+K]+

504.26229

222.7

[M-H]-

464.29185

225.6

[M+Na-2H]-

486.27380

225.1

[M]+

465.29858

222.3

[M]-

465.29968

222.3

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

Ds-3801b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe