PubChemLite - Mobocertinib (C32H39N7O4)

Structural Information

Molecular Formula

SMILES

CC(C)OC(=O)C1=CN=C(N=C1C2=CN(C3=CC=CC=C32)C)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC

InChI

InChI=1S/C32H39N7O4/c1-9-29(40)34-24-16-25(28(42-8)17-27(24)38(6)15-14-37(4)5)35-32-33-18-22(31(41)43-20(2)3)30(36-32)23-19-39(7)26-13-11-10-12-21(23)26/h9-13,16-20H,1,14-15H2,2-8H3,(H,34,40)(H,33,35,36)

InChIKey

AZSRSNUQCUDCGG-UHFFFAOYSA-N

Compound name

propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

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]+	586.31362	246.3
[M+Na]+	608.29556	249.5
[M-H]-	584.29906	256.4
[M+NH4]+	603.34016	248.0
[M+K]+	624.26950	247.1
[M+H-H2O]+	568.30360	233.3
[M+HCOO]-	630.30454	266.5
[M+CH3COO]-	644.32019	278.2
[M+Na-2H]-	606.28101	243.2
[M]+	585.30579	255.1
[M]-	585.30689	255.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.31362

246.3

[M+Na]+

608.29556

249.5

[M-H]-

584.29906

256.4

[M+NH4]+

603.34016

248.0

[M+K]+

624.26950

247.1

[M+H-H2O]+

568.30360

233.3

[M+HCOO]-

630.30454

266.5

[M+CH3COO]-

644.32019

278.2

[M+Na-2H]-

606.28101

243.2

[M]+

585.30579

255.1

[M]-

585.30689

255.1

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

Mobocertinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe