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	225.6
[M+Na]+	544.25057	226.6
[M-H]-	520.25407	228.7
[M+NH4]+	539.29517	225.8
[M+K]+	560.22451	221.5
[M+H-H2O]+	504.25861	211.3
[M+HCOO]-	566.25955	231.7
[M+CH3COO]-	580.27520	247.1
[M+Na-2H]-	542.23602	220.0
[M]+	521.26080	217.0
[M]-	521.26190	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.26863

225.6

[M+Na]+

544.25057

226.6

[M-H]-

520.25407

228.7

[M+NH4]+

539.29517

225.8

[M+K]+

560.22451

221.5

[M+H-H2O]+

504.25861

211.3

[M+HCOO]-

566.25955

231.7

[M+CH3COO]-

580.27520

247.1

[M+Na-2H]-

542.23602

220.0

[M]+

521.26080

217.0

[M]-

521.26190

217.0

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