PubChemLite - Avitinib (C26H26FN7O2)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=C(C=C(C=C2)NC3=NC4=C(C=CN4)C(=N3)OC5=CC=CC(=C5)NC(=O)C=C)F

InChI

InChI=1S/C26H26FN7O2/c1-3-23(35)29-17-5-4-6-19(15-17)36-25-20-9-10-28-24(20)31-26(32-25)30-18-7-8-22(21(27)16-18)34-13-11-33(2)12-14-34/h3-10,15-16H,1,11-14H2,2H3,(H,29,35)(H2,28,30,31,32)

InChIKey

UOFYSRZSLXWIQB-UHFFFAOYSA-N

Compound name

N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

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]+	488.22048	217.0
[M+Na]+	510.20242	229.7
[M+NH4]+	505.24702	220.4
[M+K]+	526.17636	224.5
[M-H]-	486.20592	221.2
[M+Na-2H]-	508.18787	224.1
[M]+	487.21265	219.6
[M]-	487.21375	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.22048

217.0

[M+Na]+

510.20242

229.7

[M+NH4]+

505.24702

220.4

[M+K]+

526.17636

224.5

[M-H]-

486.20592

221.2

[M+Na-2H]-

508.18787

224.1

[M]+

487.21265

219.6

[M]-

487.21375

219.6

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

Avitinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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