PubChemLite - Benzamide, n-(2-benzoyl-8,9-dihydro-5,8,8-trimethyl-6h-furo(2,3-b)pyrano(4,3-d)pyridin-1-yl)- (C27H24N2O4)

Structural Information

Molecular Formula

SMILES

CC1=C2COC(CC2=C3C(=C(OC3=N1)C(=O)C4=CC=CC=C4)NC(=O)C5=CC=CC=C5)(C)C

InChI

InChI=1S/C27H24N2O4/c1-16-20-15-32-27(2,3)14-19(20)21-22(29-25(31)18-12-8-5-9-13-18)24(33-26(21)28-16)23(30)17-10-6-4-7-11-17/h4-13H,14-15H2,1-3H3,(H,29,31)

InChIKey

ZUKLSMZFEFWTRF-UHFFFAOYSA-N

Compound name

N-(4-benzoyl-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-3-yl)benzamide

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]+	441.18088	208.5
[M+Na]+	463.16282	216.5
[M-H]-	439.16632	220.4
[M+NH4]+	458.20742	218.6
[M+K]+	479.13676	213.4
[M+H-H2O]+	423.17086	198.0
[M+HCOO]-	485.17180	224.9
[M+CH3COO]-	499.18745	217.8
[M+Na-2H]-	461.14827	210.5
[M]+	440.17305	212.2
[M]-	440.17415	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.18088

208.5

[M+Na]+

463.16282

216.5

[M-H]-

439.16632

220.4

[M+NH4]+

458.20742

218.6

[M+K]+

479.13676

213.4

[M+H-H2O]+

423.17086

198.0

[M+HCOO]-

485.17180

224.9

[M+CH3COO]-

499.18745

217.8

[M+Na-2H]-

461.14827

210.5

[M]+

440.17305

212.2

[M]-

440.17415

212.2

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

Benzamide, n-(2-benzoyl-8,9-dihydro-5,8,8-trimethyl-6h-furo(2,3-b)pyrano(4,3-d)pyridin-1-yl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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