PubChemLite - Mavelertinib (C18H22FN9O2)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=N1)OC)NC2=C3C(=NC(=N2)N4C[C@H]([C@@H](C4)F)NC(=O)C=C)N(C=N3)C

InChI

InChI=1S/C18H22FN9O2/c1-5-13(29)21-11-8-28(6-10(11)19)18-23-15(14-16(24-18)26(2)9-20-14)22-12-7-27(3)25-17(12)30-4/h5,7,9-11H,1,6,8H2,2-4H3,(H,21,29)(H,22,23,24)/t10-,11-/m1/s1

InChIKey

JYIUNVOCEFIUIU-GHMZBOCLSA-N

Compound name

N-[(3R,4R)-4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide

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]+	416.19533	196.7
[M+Na]+	438.17727	206.5
[M-H]-	414.18077	200.7
[M+NH4]+	433.22187	204.0
[M+K]+	454.15121	201.0
[M+H-H2O]+	398.18531	185.3
[M+HCOO]-	460.18625	213.1
[M+CH3COO]-	474.20190	205.0
[M+Na-2H]-	436.16272	192.8
[M]+	415.18750	199.6
[M]-	415.18860	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.19533

196.7

[M+Na]+

438.17727

206.5

[M-H]-

414.18077

200.7

[M+NH4]+

433.22187

204.0

[M+K]+

454.15121

201.0

[M+H-H2O]+

398.18531

185.3

[M+HCOO]-

460.18625

213.1

[M+CH3COO]-

474.20190

205.0

[M+Na-2H]-

436.16272

192.8

[M]+

415.18750

199.6

[M]-

415.18860

199.6

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

Mavelertinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe