PubChemLite - Mapracorat (C25H26F4N2O2)

Structural Information

Molecular Formula

SMILES

CC1=NC2=C(C=C1)C(=CC=C2)NC[C@](CC(C)(C)C3=CC(=CC4=C3OCC4)F)(C(F)(F)F)O

InChI

InChI=1S/C25H26F4N2O2/c1-15-7-8-18-20(5-4-6-21(18)31-15)30-14-24(32,25(27,28)29)13-23(2,3)19-12-17(26)11-16-9-10-33-22(16)19/h4-8,11-12,30,32H,9-10,13-14H2,1-3H3/t24-/m1/s1

InChIKey

VJGFOYBQOIPQFY-XMMPIXPASA-N

Compound name

(2R)-1,1,1-trifluoro-4-(5-fluoro-2,3-dihydro-1-benzofuran-7-yl)-4-methyl-2-[[(2-methylquinolin-5-yl)amino]methyl]pentan-2-ol

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]+	463.20033	212.7
[M+Na]+	485.18227	219.6
[M-H]-	461.18577	213.9
[M+NH4]+	480.22687	221.4
[M+K]+	501.15621	213.7
[M+H-H2O]+	445.19031	201.6
[M+HCOO]-	507.19125	220.4
[M+CH3COO]-	521.20690	235.9
[M+Na-2H]-	483.16772	216.0
[M]+	462.19250	209.4
[M]-	462.19360	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.20033

212.7

[M+Na]+

485.18227

219.6

[M-H]-

461.18577

213.9

[M+NH4]+

480.22687

221.4

[M+K]+

501.15621

213.7

[M+H-H2O]+

445.19031

201.6

[M+HCOO]-

507.19125

220.4

[M+CH3COO]-

521.20690

235.9

[M+Na-2H]-

483.16772

216.0

[M]+

462.19250

209.4

[M]-

462.19360

209.4

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

Mapracorat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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