PubChemLite - Brepocitinib (C18H21F2N7O)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=N1)NC2=NC=CC(=N2)N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]5CC5(F)F

InChI

InChI=1S/C18H21F2N7O/c1-25-8-11(7-22-25)23-17-21-5-4-15(24-17)26-9-12-2-3-13(10-26)27(12)16(28)14-6-18(14,19)20/h4-5,7-8,12-14H,2-3,6,9-10H2,1H3,(H,21,23,24)/t12-,13+,14-/m0/s1

InChIKey

BUWBRTXGQRBBHG-MJBXVCDLSA-N

Compound name

[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

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]+	390.18483	199.7
[M+Na]+	412.16677	209.5
[M-H]-	388.17027	202.3
[M+NH4]+	407.21137	205.0
[M+K]+	428.14071	201.3
[M+H-H2O]+	372.17481	187.6
[M+HCOO]-	434.17575	210.0
[M+CH3COO]-	448.19140	206.1
[M+Na-2H]-	410.15222	196.5
[M]+	389.17700	198.1
[M]-	389.17810	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.18483

199.7

[M+Na]+

412.16677

209.5

[M-H]-

388.17027

202.3

[M+NH4]+

407.21137

205.0

[M+K]+

428.14071

201.3

[M+H-H2O]+

372.17481

187.6

[M+HCOO]-

434.17575

210.0

[M+CH3COO]-

448.19140

206.1

[M+Na-2H]-

410.15222

196.5

[M]+

389.17700

198.1

[M]-

389.17810

198.1

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

Brepocitinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe