PubChemLite - Dabogratinib (C25H24Cl2N6O3S)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=C(C=NC=C1Cl)Cl)OC2=CC3=C(C=C2)NN=C3C4=CN=C(C=C4)N5CC6(C5)CN(C6)S(=O)(=O)C

InChI

InChI=1S/C25H24Cl2N6O3S/c1-15(23-19(26)9-28-10-20(23)27)36-17-4-5-21-18(7-17)24(31-30-21)16-3-6-22(29-8-16)32-11-25(12-32)13-33(14-25)37(2,34)35/h3-10,15H,11-14H2,1-2H3,(H,30,31)/t15-/m1/s1

InChIKey

JOAFWIHZEBKYQK-OAHLLOKOSA-N

Compound name

5-[(1R)-1-(3,5-dichloropyridin-4-yl)ethoxy]-3-[6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)pyridin-3-yl]-1H-indazole

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]+	559.10805	202.6
[M+Na]+	581.08999	209.7
[M-H]-	557.09349	207.0
[M+NH4]+	576.13459	194.1
[M+K]+	597.06393	208.1
[M+H-H2O]+	541.09803	182.1
[M+HCOO]-	603.09897	198.6
[M+CH3COO]-	617.11462	206.9
[M+Na-2H]-	579.07544	201.8
[M]+	558.10022	223.1
[M]-	558.10132	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.10805

202.6

[M+Na]+

581.08999

209.7

[M-H]-

557.09349

207.0

[M+NH4]+

576.13459

194.1

[M+K]+

597.06393

208.1

[M+H-H2O]+

541.09803

182.1

[M+HCOO]-

603.09897

198.6

[M+CH3COO]-

617.11462

206.9

[M+Na-2H]-

579.07544

201.8

[M]+

558.10022

223.1

[M]-

558.10132

223.1

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

Dabogratinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe