PubChemLite - Schembl17189474 (C39H62N4O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCNC(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)NC3CCCCC3

InChI

InChI=1S/C39H62N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31-40-38(44)41-36-27-23-33(24-28-36)32-34-25-29-37(30-26-34)43-39(45)42-35-21-18-17-19-22-35/h23-30,35H,2-22,31-32H2,1H3,(H2,40,41,44)(H2,42,43,45)

InChIKey

ARNKPOYGLQOJDM-UHFFFAOYSA-N

Compound name

1-cyclohexyl-3-[4-[[4-(octadecylcarbamoylamino)phenyl]methyl]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]+	619.49458	258.1
[M+Na]+	641.47652	249.9
[M-H]-	617.48002	262.1
[M+NH4]+	636.52112	257.4
[M+K]+	657.45046	242.8
[M+H-H2O]+	601.48456	244.3
[M+HCOO]-	663.48550	273.6
[M+CH3COO]-	677.50115	276.5
[M+Na-2H]-	639.46197	251.9
[M]+	618.48675	256.4
[M]-	618.48785	256.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.49458

258.1

[M+Na]+

641.47652

249.9

[M-H]-

617.48002

262.1

[M+NH4]+

636.52112

257.4

[M+K]+

657.45046

242.8

[M+H-H2O]+

601.48456

244.3

[M+HCOO]-

663.48550

273.6

[M+CH3COO]-

677.50115

276.5

[M+Na-2H]-

639.46197

251.9

[M]+

618.48675

256.4

[M]-

618.48785

256.4

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

Schembl17189474

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe