PubChemLite - Mrtx1133 (C33H31F3N6O2)

Structural Information

Molecular Formula

SMILES

C#CC1=C(C=CC2=CC(=CC(=C21)C3=NC=C4C(=C3F)N=C(N=C4N5CC6CCC(C5)N6)OC[C@@]78CCCN7C[C@@H](C8)F)O)F

InChI

InChI=1S/C33H31F3N6O2/c1-2-23-26(35)7-4-18-10-22(43)11-24(27(18)23)29-28(36)30-25(13-37-29)31(41-15-20-5-6-21(16-41)38-20)40-32(39-30)44-17-33-8-3-9-42(33)14-19(34)12-33/h1,4,7,10-11,13,19-21,38,43H,3,5-6,8-9,12,14-17H2/t19-,20?,21?,33+/m1/s1

InChIKey

SCLLZBIBSFTLIN-IFMUVJFISA-N

Compound name

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

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]+	601.25331	227.7
[M+Na]+	623.23525	238.1
[M-H]-	599.23875	225.2
[M+NH4]+	618.27985	230.5
[M+K]+	639.20919	220.1
[M+H-H2O]+	583.24329	206.6
[M+HCOO]-	645.24423	222.9
[M+CH3COO]-	659.25988	228.4
[M+Na-2H]-	621.22070	216.6
[M]+	600.24548	217.1
[M]-	600.24658	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.25331

227.7

[M+Na]+

623.23525

238.1

[M-H]-

599.23875

225.2

[M+NH4]+

618.27985

230.5

[M+K]+

639.20919

220.1

[M+H-H2O]+

583.24329

206.6

[M+HCOO]-

645.24423

222.9

[M+CH3COO]-

659.25988

228.4

[M+Na-2H]-

621.22070

216.6

[M]+

600.24548

217.1

[M]-

600.24658

217.1

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

Mrtx1133

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe