PubChemLite - 111218-83-8 (C25H33N5O6)

Structural Information

Molecular Formula

SMILES

CC(C)NCC(COC1=NC(=NC2=CC(=C(C=C21)OC)OC)N3CCN(CC3)C(=O)C4=CC=CO4)O

InChI

InChI=1S/C25H33N5O6/c1-16(2)26-14-17(31)15-36-23-18-12-21(33-3)22(34-4)13-19(18)27-25(28-23)30-9-7-29(8-10-30)24(32)20-6-5-11-35-20/h5-6,11-13,16-17,26,31H,7-10,14-15H2,1-4H3

InChIKey

XARVHHBZLSIXDB-UHFFFAOYSA-N

Compound name

furan-2-yl-[4-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-6,7-dimethoxyquinazolin-2-yl]piperazin-1-yl]methanone

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]+	500.25035	218.8
[M+Na]+	522.23229	222.0
[M-H]-	498.23579	223.4
[M+NH4]+	517.27689	219.8
[M+K]+	538.20623	220.0
[M+H-H2O]+	482.24033	206.7
[M+HCOO]-	544.24127	229.6
[M+CH3COO]-	558.25692	242.8
[M+Na-2H]-	520.21774	216.5
[M]+	499.24252	223.4
[M]-	499.24362	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.25035

218.8

[M+Na]+

522.23229

222.0

[M-H]-

498.23579

223.4

[M+NH4]+

517.27689

219.8

[M+K]+

538.20623

220.0

[M+H-H2O]+

482.24033

206.7

[M+HCOO]-

544.24127

229.6

[M+CH3COO]-

558.25692

242.8

[M+Na-2H]-

520.21774

216.5

[M]+

499.24252

223.4

[M]-

499.24362

223.4

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

111218-83-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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