PubChemLite - Larotrectinib (C21H22F2N6O2)

Structural Information

Molecular Formula

SMILES

C1C[C@@H](N(C1)C2=NC3=C(C=NN3C=C2)NC(=O)N4CC[C@@H](C4)O)C5=C(C=CC(=C5)F)F

InChI

InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1

InChIKey

NYNZQNWKBKUAII-KBXCAEBGSA-N

Compound name

(3S)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-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]+	429.18450	195.7
[M+Na]+	451.16644	203.1
[M-H]-	427.16994	201.3
[M+NH4]+	446.21104	204.0
[M+K]+	467.14038	196.5
[M+H-H2O]+	411.17448	183.5
[M+HCOO]-	473.17542	208.7
[M+CH3COO]-	487.19107	203.2
[M+Na-2H]-	449.15189	189.5
[M]+	428.17667	191.8
[M]-	428.17777	191.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.18450

195.7

[M+Na]+

451.16644

203.1

[M-H]-

427.16994

201.3

[M+NH4]+

446.21104

204.0

[M+K]+

467.14038

196.5

[M+H-H2O]+

411.17448

183.5

[M+HCOO]-

473.17542

208.7

[M+CH3COO]-

487.19107

203.2

[M+Na-2H]-

449.15189

189.5

[M]+

428.17667

191.8

[M]-

428.17777

191.8

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

Larotrectinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe