PubChemLite - Exarafenib (C26H34F3N5O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)NC(=O)N2CC[C@H](C2)CC(F)(F)F)C3=CC(=NC(=C3)N4CCOCC4)N[C@H](C)CO

InChI

InChI=1S/C26H34F3N5O3/c1-17-3-4-21(31-25(36)34-6-5-19(15-34)14-26(27,28)29)13-22(17)20-11-23(30-18(2)16-35)32-24(12-20)33-7-9-37-10-8-33/h3-4,11-13,18-19,35H,5-10,14-16H2,1-2H3,(H,30,32)(H,31,36)/t18-,19+/m1/s1

InChIKey

GZMYLSJUNSCMTD-MOPGFXCFSA-N

Compound name

(3S)-N-[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-ylpyridin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

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]+	522.26863	223.2
[M+Na]+	544.25057	228.0
[M+NH4]+	539.29517	224.2
[M+K]+	560.22451	226.2
[M-H]-	520.25407	223.7
[M+Na-2H]-	542.23602	224.5
[M]+	521.26080	223.2
[M]-	521.26190	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.26863

223.2

[M+Na]+

544.25057

228.0

[M+NH4]+

539.29517

224.2

[M+K]+

560.22451

226.2

[M-H]-

520.25407

223.7

[M+Na-2H]-

542.23602

224.5

[M]+

521.26080

223.2

[M]-

521.26190

223.2

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

Exarafenib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe