PubChemLite - Vemircopan (C29H28BrN7O3)

Structural Information

Molecular Formula

SMILES

CC1=C(N=C(C=C1)Br)NC(=O)[C@@H]2C[C@]3(C[C@H]3N2C(=O)CN4C5=C(C=C(C=C5)C6=CN=C(N=C6)C)C(=N4)C(=O)C)C

InChI

InChI=1S/C29H28BrN7O3/c1-15-5-8-24(30)33-27(15)34-28(40)22-10-29(4)11-23(29)37(22)25(39)14-36-21-7-6-18(19-12-31-17(3)32-13-19)9-20(21)26(35-36)16(2)38/h5-9,12-13,22-23H,10-11,14H2,1-4H3,(H,33,34,40)/t22-,23+,29-/m0/s1

InChIKey

OCXAGXCMZACNEC-CTWZREHQSA-N

Compound name

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methylpyridin-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-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]+	602.15098	239.3
[M+Na]+	624.13292	251.6
[M-H]-	600.13642	249.9
[M+NH4]+	619.17752	241.5
[M+K]+	640.10686	237.2
[M+H-H2O]+	584.14096	236.9
[M+HCOO]-	646.14190	250.2
[M+CH3COO]-	660.15755	246.3
[M+Na-2H]-	622.11837	235.6
[M]+	601.14315	263.0
[M]-	601.14425	263.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.15098

239.3

[M+Na]+

624.13292

251.6

[M-H]-

600.13642

249.9

[M+NH4]+

619.17752

241.5

[M+K]+

640.10686

237.2

[M+H-H2O]+

584.14096

236.9

[M+HCOO]-

646.14190

250.2

[M+CH3COO]-

660.15755

246.3

[M+Na-2H]-

622.11837

235.6

[M]+

601.14315

263.0

[M]-

601.14425

263.0

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

Vemircopan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe