PubChemLite - Cp-724714 (C27H27N5O3)

Structural Information

Molecular Formula

SMILES

CC1=NC=C(C=C1)OC2=C(C=C(C=C2)NC3=NC=NC4=C3C=C(C=C4)/C=C/CNC(=O)COC)C

InChI

InChI=1S/C27H27N5O3/c1-18-13-21(8-11-25(18)35-22-9-6-19(2)29-15-22)32-27-23-14-20(7-10-24(23)30-17-31-27)5-4-12-28-26(33)16-34-3/h4-11,13-15,17H,12,16H2,1-3H3,(H,28,33)(H,30,31,32)/b5-4+

InChIKey

LLVZBTWPGQVVLW-SNAWJCMRSA-N

Compound name

2-methoxy-N-[(E)-3-[4-[3-methyl-4-(6-methylpyridin-3-yl)oxyanilino]quinazolin-6-yl]prop-2-enyl]acetamide

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]+	470.21868	217.5
[M+Na]+	492.20062	223.2
[M-H]-	468.20412	223.6
[M+NH4]+	487.24522	221.1
[M+K]+	508.17456	216.0
[M+H-H2O]+	452.20866	203.6
[M+HCOO]-	514.20960	235.7
[M+CH3COO]-	528.22525	242.6
[M+Na-2H]-	490.18607	221.1
[M]+	469.21085	220.6
[M]-	469.21195	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.21868

217.5

[M+Na]+

492.20062

223.2

[M-H]-

468.20412

223.6

[M+NH4]+

487.24522

221.1

[M+K]+

508.17456

216.0

[M+H-H2O]+

452.20866

203.6

[M+HCOO]-

514.20960

235.7

[M+CH3COO]-

528.22525

242.6

[M+Na-2H]-

490.18607

221.1

[M]+

469.21085

220.6

[M]-

469.21195

220.6

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

Cp-724714

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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