Girocitinib (C17H18N4O3)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=NC2=CN=C3C=COC3=C2N1[C@H]4CC[C@@H](OC4)CC#N)O

InChI

InChI=1S/C17H18N4O3/c1-10(22)17-20-14-8-19-13-5-7-23-16(13)15(14)21(17)11-2-3-12(4-6-18)24-9-11/h5,7-8,10-12,22H,2-4,9H2,1H3/t10-,11+,12-/m1/s1

InChIKey

ZFQNHUSKKDBFHY-GRYCIOLGSA-N

Compound name

2-[(2R,5S)-5-[4-[(1R)-1-hydroxyethyl]-12-oxa-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaen-3-yl]oxan-2-yl]acetonitrile

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]+	327.145156	171.2
[M+Na]+	349.127098	182.7
[M-H]-	325.130604	173.7
[M+NH4]+	344.171703	181.7
[M+K]+	365.101038	176.9
[M+H-H2O]+	309.135140	155.7
[M+HCOO]-	371.136081	182.9
[M+CH3COO]-	385.151731	180.2
[M+Na-2H]-	347.112546	172.5
[M]+	326.13733142	169.1
[M]-	326.13842858	169.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.145156

171.2

[M+Na]+

349.127098

182.7

[M-H]-

325.130604

173.7

[M+NH4]+

344.171703

181.7

[M+K]+

365.101038

176.9

[M+H-H2O]+

309.135140

155.7

[M+HCOO]-

371.136081

182.9

[M+CH3COO]-

385.151731

180.2

[M+Na-2H]-

347.112546

172.5

[M]+

326.13733142

169.1

[M]-

326.13842858

169.1

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

Girocitinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe