5h-benz(6,7)isoquino(1,2-b)quinazoline-8-carboxamide, 11-(diethylamino)-7,9-dihydro-7-imino- (C25H25N5O)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC2=C(C=C1)C=C3C(=C(C(=N)N4C3=NC5=CC=CC=C5C4)C(=O)N)C2

InChI

InChI=1S/C25H25N5O/c1-3-29(4-2)18-10-9-15-12-20-19(13-17(15)11-18)22(24(27)31)23(26)30-14-16-7-5-6-8-21(16)28-25(20)30/h5-12,26H,3-4,13-14H2,1-2H3,(H2,27,31)

InChIKey

NXWGKPYPFXPEPR-UHFFFAOYSA-N

Compound name

18-(diethylamino)-12-imino-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-carboxamide

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]+	412.213176	198.5
[M+Na]+	434.195118	206.5
[M-H]-	410.198624	203.5
[M+NH4]+	429.239723	209.6
[M+K]+	450.169058	199.5
[M+H-H2O]+	394.203160	186.9
[M+HCOO]-	456.204101	215.4
[M+CH3COO]-	470.219751	206.7
[M+Na-2H]-	432.180566	205.3
[M]+	411.20535142	199.4
[M]-	411.20644858	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.213176

198.5

[M+Na]+

434.195118

206.5

[M-H]-

410.198624

203.5

[M+NH4]+

429.239723

209.6

[M+K]+

450.169058

199.5

[M+H-H2O]+

394.203160

186.9

[M+HCOO]-

456.204101

215.4

[M+CH3COO]-

470.219751

206.7

[M+Na-2H]-

432.180566

205.3

[M]+

411.20535142

199.4

[M]-

411.20644858

199.4

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

5h-benz(6,7)isoquino(1,2-b)quinazoline-8-carboxamide, 11-(diethylamino)-7,9-dihydro-7-imino-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe