PubChemLite - Emzeltrectinib (C17H15F3N6O)

Structural Information

Molecular Formula

SMILES

C1[C@@H](CN([C@H]1C2=C(C=CC(=C2)F)F)C3=NC4=C(C(=NN4C=C3)N)C(=O)N)F

InChI

InChI=1S/C17H15F3N6O/c18-8-1-2-11(20)10(5-8)12-6-9(19)7-25(12)13-3-4-26-17(23-13)14(16(22)27)15(21)24-26/h1-5,9,12H,6-7H2,(H2,21,24)(H2,22,27)/t9-,12+/m0/s1

InChIKey

YFTARXQOKASKBW-JOYOIKCWSA-N

Compound name

2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

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]+	377.13323	184.0
[M+Na]+	399.11517	195.2
[M-H]-	375.11867	187.2
[M+NH4]+	394.15977	194.6
[M+K]+	415.08911	187.7
[M+H-H2O]+	359.12321	171.7
[M+HCOO]-	421.12415	200.3
[M+CH3COO]-	435.13980	193.3
[M+Na-2H]-	397.10062	180.6
[M]+	376.12540	179.9
[M]-	376.12650	179.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.13323

184.0

[M+Na]+

399.11517

195.2

[M-H]-

375.11867

187.2

[M+NH4]+

394.15977

194.6

[M+K]+

415.08911

187.7

[M+H-H2O]+

359.12321

171.7

[M+HCOO]-

421.12415

200.3

[M+CH3COO]-

435.13980

193.3

[M+Na-2H]-

397.10062

180.6

[M]+

376.12540

179.9

[M]-

376.12650

179.9

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

Emzeltrectinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe