PubChemLite - Crenolanib (C26H29N5O2)

Structural Information

Molecular Formula

SMILES

CC1(COC1)COC2=CC3=C(C=C2)N(C=N3)C4=NC5=C(C=CC=C5N6CCC(CC6)N)C=C4

InChI

InChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3

InChIKey

DYNHJHQFHQTFTP-UHFFFAOYSA-N

Compound name

1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine

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]+	444.23940	205.3
[M+Na]+	466.22134	216.5
[M+NH4]+	461.26594	209.9
[M+K]+	482.19528	209.9
[M-H]-	442.22484	210.8
[M+Na-2H]-	464.20679	211.4
[M]+	443.23157	207.6
[M]-	443.23267	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.23940

205.3

[M+Na]+

466.22134

216.5

[M+NH4]+

461.26594

209.9

[M+K]+

482.19528

209.9

[M-H]-

442.22484

210.8

[M+Na-2H]-

464.20679

211.4

[M]+

443.23157

207.6

[M]-

443.23267

207.6

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

Crenolanib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe