PubChemLite - Zurletrectinib (C19H19F2N7O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1CNC(=O)NC2=C3N=C(C=CN3N=C2)N4C[C@H](C[C@@H]4C5=C(O1)N=CC(=C5)F)F

InChI

InChI=1S/C19H19F2N7O2/c1-10-6-23-19(29)25-14-8-24-28-3-2-16(26-17(14)28)27-9-12(21)5-15(27)13-4-11(20)7-22-18(13)30-10/h2-4,7-8,10,12,15H,5-6,9H2,1H3,(H2,23,25,29)/t10-,12-,15+/m0/s1

InChIKey

OIBWCYRRWAMTRW-ITDIGPHOSA-N

Compound name

(4S,6R,14S)-4,9-difluoro-14-methyl-13-oxa-2,11,16,18,21,22,25-heptazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-17-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]+	416.16411	193.4
[M+Na]+	438.14605	204.2
[M+NH4]+	433.19065	196.3
[M+K]+	454.11999	202.9
[M-H]-	414.14955	190.4
[M+Na-2H]-	436.13150	190.8
[M]+	415.15628	193.4
[M]-	415.15738	193.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.16411

193.4

[M+Na]+

438.14605

204.2

[M+NH4]+

433.19065

196.3

[M+K]+

454.11999

202.9

[M-H]-

414.14955

190.4

[M+Na-2H]-

436.13150

190.8

[M]+

415.15628

193.4

[M]-

415.15738

193.4

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

Zurletrectinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe