PubChemLite - Bafetinib (C30H31F3N8O)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)NC(=O)C2=CC(=C(C=C2)CN3CC[C@@H](C3)N(C)C)C(F)(F)F)NC4=NC=CC(=N4)C5=CN=CN=C5

InChI

InChI=1S/C30H31F3N8O/c1-19-4-7-23(13-27(19)39-29-36-10-8-26(38-29)22-14-34-18-35-15-22)37-28(42)20-5-6-21(25(12-20)30(31,32)33)16-41-11-9-24(17-41)40(2)3/h4-8,10,12-15,18,24H,9,11,16-17H2,1-3H3,(H,37,42)(H,36,38,39)/t24-/m0/s1

InChIKey

ZGBAJMQHJDFTQJ-DEOSSOPVSA-N

Compound name

4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide

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]+	577.26454	227.4
[M+Na]+	599.24648	236.6
[M+NH4]+	594.29108	228.9
[M+K]+	615.22042	233.0
[M-H]-	575.24998	230.5
[M+Na-2H]-	597.23193	235.2
[M]+	576.25671	229.1
[M]-	576.25781	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.26454

227.4

[M+Na]+

599.24648

236.6

[M+NH4]+

594.29108

228.9

[M+K]+

615.22042

233.0

[M-H]-

575.24998

230.5

[M+Na-2H]-

597.23193

235.2

[M]+

576.25671

229.1

[M]-

576.25781

229.1

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

Bafetinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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