PubChemLite - Derazantinib (C29H29FN4O)

Structural Information

Molecular Formula

SMILES

COCCNCCC1=CC(=CC=C1)NC2=NC=C3C[C@H](C4=CC=CC=C4C3=N2)C5=CC=CC=C5F

InChI

InChI=1S/C29H29FN4O/c1-35-16-15-31-14-13-20-7-6-8-22(17-20)33-29-32-19-21-18-26(24-10-4-5-12-27(24)30)23-9-2-3-11-25(23)28(21)34-29/h2-12,17,19,26,31H,13-16,18H2,1H3,(H,32,33,34)/t26-/m1/s1

InChIKey

KPJDVVCDVBFRMU-AREMUKBSSA-N

Compound name

(6R)-6-(2-fluorophenyl)-N-[3-[2-(2-methoxyethylamino)ethyl]phenyl]-5,6-dihydrobenzo[h]quinazolin-2-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]+	469.23982	215.2
[M+Na]+	491.22176	220.4
[M-H]-	467.22526	221.1
[M+NH4]+	486.26636	221.0
[M+K]+	507.19570	211.2
[M+H-H2O]+	451.22980	200.2
[M+HCOO]-	513.23074	231.4
[M+CH3COO]-	527.24639	221.2
[M+Na-2H]-	489.20721	219.8
[M]+	468.23199	214.1
[M]-	468.23309	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.23982

215.2

[M+Na]+

491.22176

220.4

[M-H]-

467.22526

221.1

[M+NH4]+

486.26636

221.0

[M+K]+

507.19570

211.2

[M+H-H2O]+

451.22980

200.2

[M+HCOO]-

513.23074

231.4

[M+CH3COO]-

527.24639

221.2

[M+Na-2H]-

489.20721

219.8

[M]+

468.23199

214.1

[M]-

468.23309

214.1

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

Derazantinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe