PubChemLite - Ofirnoflast (C23H19F4N7O2)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C3=C(N=CN=C32)N)C4=CC(=C(C=C4)NC(=O)NC5=NOC(=C5)C6(CC6)C(F)(F)F)F

InChI

InChI=1S/C23H19F4N7O2/c24-14-7-11(13-9-34(12-2-3-12)20-18(13)19(28)29-10-30-20)1-4-15(14)31-21(35)32-17-8-16(36-33-17)22(5-6-22)23(25,26)27/h1,4,7-10,12H,2-3,5-6H2,(H2,28,29,30)(H2,31,32,33,35)

InChIKey

MJUUWYZZPRAKCW-UHFFFAOYSA-N

Compound name

1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-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]+	502.16091	202.0
[M+Na]+	524.14285	211.3
[M-H]-	500.14635	209.3
[M+NH4]+	519.18745	198.7
[M+K]+	540.11679	204.2
[M+H-H2O]+	484.15089	193.7
[M+HCOO]-	546.15183	215.4
[M+CH3COO]-	560.16748	207.4
[M+Na-2H]-	522.12830	201.6
[M]+	501.15308	204.5
[M]-	501.15418	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.16091

202.0

[M+Na]+

524.14285

211.3

[M-H]-

500.14635

209.3

[M+NH4]+

519.18745

198.7

[M+K]+

540.11679

204.2

[M+H-H2O]+

484.15089

193.7

[M+HCOO]-

546.15183

215.4

[M+CH3COO]-

560.16748

207.4

[M+Na-2H]-

522.12830

201.6

[M]+

501.15308

204.5

[M]-

501.15418

204.5

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

Ofirnoflast

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe