PubChemLite - Dalmelitinib (C22H16FN7O2S)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=N1)C2=CN3C(=NN=C3SC4=CC5=C6C(=CN=C5C=C4)N(C(=O)CO6)C)C(=C2)F

InChI

InChI=1S/C22H16FN7O2S/c1-28-9-13(7-25-28)12-5-16(23)21-26-27-22(30(21)10-12)33-14-3-4-17-15(6-14)20-18(8-24-17)29(2)19(31)11-32-20/h3-10H,11H2,1-2H3

InChIKey

MFEXYTURXUZOID-UHFFFAOYSA-N

Compound name

9-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]-4-methyl-[1,4]oxazino[3,2-c]quinolin-3-one

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]+	462.11431	211.1
[M+Na]+	484.09625	227.1
[M-H]-	460.09975	217.0
[M+NH4]+	479.14085	216.8
[M+K]+	500.07019	218.6
[M+H-H2O]+	444.10429	200.4
[M+HCOO]-	506.10523	219.5
[M+CH3COO]-	520.12088	219.7
[M+Na-2H]-	482.08170	209.1
[M]+	461.10648	218.8
[M]-	461.10758	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.11431

211.1

[M+Na]+

484.09625

227.1

[M-H]-

460.09975

217.0

[M+NH4]+

479.14085

216.8

[M+K]+

500.07019

218.6

[M+H-H2O]+

444.10429

200.4

[M+HCOO]-

506.10523

219.5

[M+CH3COO]-

520.12088

219.7

[M+Na-2H]-

482.08170

209.1

[M]+

461.10648

218.8

[M]-

461.10758

218.8

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

Dalmelitinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe