PubChemLite - Repotrectinib (C18H18FN5O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1CNC(=O)C2=C3N=C(C=CN3N=C2)N[C@@H](C4=C(O1)C=CC(=C4)F)C

InChI

InChI=1S/C18H18FN5O2/c1-10-8-20-18(25)14-9-21-24-6-5-16(23-17(14)24)22-11(2)13-7-12(19)3-4-15(13)26-10/h3-7,9-11H,8H2,1-2H3,(H,20,25)(H,22,23)/t10-,11+/m0/s1

InChIKey

FIKPXCOQUIZNHB-WDEREUQCSA-N

Compound name

(3R,11S)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-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]+	356.15172	184.6
[M+Na]+	378.13366	195.4
[M-H]-	354.13716	178.9
[M+NH4]+	373.17826	191.4
[M+K]+	394.10760	189.6
[M+H-H2O]+	338.14170	177.5
[M+HCOO]-	400.14264	191.5
[M+CH3COO]-	414.15829	191.5
[M+Na-2H]-	376.11911	187.1
[M]+	355.14389	181.8
[M]-	355.14499	181.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

356.15172

184.6

[M+Na]+

378.13366

195.4

[M-H]-

354.13716

178.9

[M+NH4]+

373.17826

191.4

[M+K]+

394.10760

189.6

[M+H-H2O]+

338.14170

177.5

[M+HCOO]-

400.14264

191.5

[M+CH3COO]-

414.15829

191.5

[M+Na-2H]-

376.11911

187.1

[M]+

355.14389

181.8

[M]-

355.14499

181.8

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

Repotrectinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe