PubChemLite - Sunvozertinib (C29H35ClFN7O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CC(=C(C=C1NC2=NC(=NC=C2)NC3=C(C=C(C(=C3)NC(=O)C=C)N4CC[C@H](C4)N(C)C)OC)Cl)F)O

InChI

InChI=1S/C29H35ClFN7O3/c1-7-27(39)34-22-14-23(25(41-6)15-24(22)38-11-9-17(16-38)37(4)5)35-28-32-10-8-26(36-28)33-21-13-19(30)20(31)12-18(21)29(2,3)40/h7-8,10,12-15,17,40H,1,9,11,16H2,2-6H3,(H,34,39)(H2,32,33,35,36)/t17-/m1/s1

InChIKey

BTMKEDDEMKKSEF-QGZVFWFLSA-N

Compound name

N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide

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]+	584.25468	242.1
[M+Na]+	606.23662	246.1
[M-H]-	582.24012	250.3
[M+NH4]+	601.28122	242.9
[M+K]+	622.21056	240.0
[M+H-H2O]+	566.24466	229.4
[M+HCOO]-	628.24560	253.5
[M+CH3COO]-	642.26125	269.4
[M+Na-2H]-	604.22207	238.7
[M]+	583.24685	243.9
[M]-	583.24795	243.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.25468

242.1

[M+Na]+

606.23662

246.1

[M-H]-

582.24012

250.3

[M+NH4]+

601.28122

242.9

[M+K]+

622.21056

240.0

[M+H-H2O]+

566.24466

229.4

[M+HCOO]-

628.24560

253.5

[M+CH3COO]-

642.26125

269.4

[M+Na-2H]-

604.22207

238.7

[M]+

583.24685

243.9

[M]-

583.24795

243.9

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

Sunvozertinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe