Schembl7305742 (C23H31N5O3)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C1)OCCCCCC(C(=O)N)N3CCCC3)N=C4NC(=O)C(=C)N4C2

InChI

InChI=1S/C23H31N5O3/c1-15-12-17-14-28-16(2)22(30)26-23(28)25-20(17)19(13-15)31-11-7-3-4-8-18(21(24)29)27-9-5-6-10-27/h12-13,18H,2-11,14H2,1H3,(H2,24,29)(H,25,26,30)

InChIKey

YSDCCEMYRFODJS-UHFFFAOYSA-N

Compound name

7-[(7-methyl-3-methylidene-2-oxo-1,5-dihydroimidazo[2,1-b]quinazolin-9-yl)oxy]-2-pyrrolidin-1-ylheptanamide

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]+	426.249956	204.9
[M+Na]+	448.231898	210.3
[M-H]-	424.235404	206.5
[M+NH4]+	443.276503	213.6
[M+K]+	464.205838	203.8
[M+H-H2O]+	408.239940	195.1
[M+HCOO]-	470.240881	216.9
[M+CH3COO]-	484.256531	229.6
[M+Na-2H]-	446.217346	200.1
[M]+	425.24213142	204.9
[M]-	425.24322858	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.249956

204.9

[M+Na]+

448.231898

210.3

[M-H]-

424.235404

206.5

[M+NH4]+

443.276503

213.6

[M+K]+

464.205838

203.8

[M+H-H2O]+

408.239940

195.1

[M+HCOO]-

470.240881

216.9

[M+CH3COO]-

484.256531

229.6

[M+Na-2H]-

446.217346

200.1

[M]+

425.24213142

204.9

[M]-

425.24322858

204.9

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

Schembl7305742

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe