PubChemLite - Doramapimod (C31H37N5O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=CC(=N2)C(C)(C)C)NC(=O)NC3=CC=C(C4=CC=CC=C43)OCCN5CCOCC5

InChI

InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)

InChIKey

MVCOAUNKQVWQHZ-UHFFFAOYSA-N

Compound name

1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]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]+	528.29688	232.1
[M+Na]+	550.27882	235.3
[M-H]-	526.28232	241.7
[M+NH4]+	545.32342	233.6
[M+K]+	566.25276	229.9
[M+H-H2O]+	510.28686	218.7
[M+HCOO]-	572.28780	245.5
[M+CH3COO]-	586.30345	237.2
[M+Na-2H]-	548.26427	232.5
[M]+	527.28905	232.8
[M]-	527.29015	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.29688

232.1

[M+Na]+

550.27882

235.3

[M-H]-

526.28232

241.7

[M+NH4]+

545.32342

233.6

[M+K]+

566.25276

229.9

[M+H-H2O]+

510.28686

218.7

[M+HCOO]-

572.28780

245.5

[M+CH3COO]-

586.30345

237.2

[M+Na-2H]-

548.26427

232.5

[M]+

527.28905

232.8

[M]-

527.29015

232.8

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

Doramapimod

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe