PubChemLite - Brn 5653785 (C26H37N3O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CCNCC(COC2=CC=C(C=C2)NC(=O)NC3CCCCC3)O)OC

InChI

InChI=1S/C26H37N3O5/c1-32-24-13-8-19(16-25(24)33-2)14-15-27-17-22(30)18-34-23-11-9-21(10-12-23)29-26(31)28-20-6-4-3-5-7-20/h8-13,16,20,22,27,30H,3-7,14-15,17-18H2,1-2H3,(H2,28,29,31)

InChIKey

LOKNZVCZJUKUMW-UHFFFAOYSA-N

Compound name

1-cyclohexyl-3-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]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]+	472.28060	212.3
[M+Na]+	494.26254	210.3
[M-H]-	470.26604	218.2
[M+NH4]+	489.30714	217.4
[M+K]+	510.23648	207.6
[M+H-H2O]+	454.27058	200.9
[M+HCOO]-	516.27152	230.1
[M+CH3COO]-	530.28717	241.8
[M+Na-2H]-	492.24799	211.0
[M]+	471.27277	210.8
[M]-	471.27387	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.28060

212.3

[M+Na]+

494.26254

210.3

[M-H]-

470.26604

218.2

[M+NH4]+

489.30714

217.4

[M+K]+

510.23648

207.6

[M+H-H2O]+

454.27058

200.9

[M+HCOO]-

516.27152

230.1

[M+CH3COO]-

530.28717

241.8

[M+Na-2H]-

492.24799

211.0

[M]+

471.27277

210.8

[M]-

471.27387

210.8

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

Brn 5653785

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe