PubChemLite - Golidocitinib (C25H31N9O2)

Structural Information

Molecular Formula

SMILES

C[C@H](C(=O)NC1=CC=CC2=C1NC=C2C3=NC(=NC=C3)NC4=CN(N=C4OC)C)N5CCN(CC5)C

InChI

InChI=1S/C25H31N9O2/c1-16(34-12-10-32(2)11-13-34)23(35)28-20-7-5-6-17-18(14-27-22(17)20)19-8-9-26-25(29-19)30-21-15-33(3)31-24(21)36-4/h5-9,14-16,27H,10-13H2,1-4H3,(H,28,35)(H,26,29,30)/t16-/m1/s1

InChIKey

CVCVOSPZEVINRM-MRXNPFEDSA-N

Compound name

(2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-1H-indol-7-yl]-2-(4-methylpiperazin-1-yl)propanamide

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]+	490.26735	215.0
[M+Na]+	512.24929	220.3
[M-H]-	488.25279	220.2
[M+NH4]+	507.29389	215.7
[M+K]+	528.22323	212.9
[M+H-H2O]+	472.25733	202.0
[M+HCOO]-	534.25827	226.3
[M+CH3COO]-	548.27392	219.9
[M+Na-2H]-	510.23474	212.5
[M]+	489.25952	214.2
[M]-	489.26062	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.26735

215.0

[M+Na]+

512.24929

220.3

[M-H]-

488.25279

220.2

[M+NH4]+

507.29389

215.7

[M+K]+

528.22323

212.9

[M+H-H2O]+

472.25733

202.0

[M+HCOO]-

534.25827

226.3

[M+CH3COO]-

548.27392

219.9

[M+Na-2H]-

510.23474

212.5

[M]+

489.25952

214.2

[M]-

489.26062

214.2

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

Golidocitinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe