PubChemLite - 7h,9h-(1)benzopyrano(3',2':3,4)pyrido(2,1-b)quinazoline-6-carbonitrile, 3-(diethylamino)-7-imino- (C24H21N5O)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC2=C(C=C1)C=C3C(=C(C(=N)N4C3=NC5=CC=CC=C5C4)C#N)O2

InChI

InChI=1S/C24H21N5O/c1-3-28(4-2)17-10-9-15-11-18-22(30-21(15)12-17)19(13-25)23(26)29-14-16-7-5-6-8-20(16)27-24(18)29/h5-12,26H,3-4,14H2,1-2H3

InChIKey

WQVJCOFEBPWBFJ-UHFFFAOYSA-N

Compound name

18-(diethylamino)-12-imino-15-oxa-3,11-diazapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2,4,6,8,13,16(21),17,19-nonaene-13-carbonitrile

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]+	396.18190	200.8
[M+Na]+	418.16384	212.8
[M-H]-	394.16734	204.2
[M+NH4]+	413.20844	210.2
[M+K]+	434.13778	202.4
[M+H-H2O]+	378.17188	182.9
[M+HCOO]-	440.17282	213.8
[M+CH3COO]-	454.18847	207.9
[M+Na-2H]-	416.14929	207.2
[M]+	395.17407	198.3
[M]-	395.17517	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.18190

200.8

[M+Na]+

418.16384

212.8

[M-H]-

394.16734

204.2

[M+NH4]+

413.20844

210.2

[M+K]+

434.13778

202.4

[M+H-H2O]+

378.17188

182.9

[M+HCOO]-

440.17282

213.8

[M+CH3COO]-

454.18847

207.9

[M+Na-2H]-

416.14929

207.2

[M]+

395.17407

198.3

[M]-

395.17517

198.3

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

7h,9h-(1)benzopyrano(3',2':3,4)pyrido(2,1-b)quinazoline-6-carbonitrile, 3-(diethylamino)-7-imino-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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