PubChemLite - 339336-48-0 (C27H29N3O4)

Structural Information

Molecular Formula

SMILES

CC1(CC2=C(C(C(=C(N2C3=CC=CC=C3)N)C#N)C4=CC(=C(C(=C4)OC)OC)OC)C(=O)C1)C

InChI

InChI=1S/C27H29N3O4/c1-27(2)13-19-24(20(31)14-27)23(16-11-21(32-3)25(34-5)22(12-16)33-4)18(15-28)26(29)30(19)17-9-7-6-8-10-17/h6-12,23H,13-14,29H2,1-5H3

InChIKey

PCZMGHATDHIQDF-UHFFFAOYSA-N

Compound name

2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-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]+	460.22310	216.1
[M+Na]+	482.20504	226.8
[M-H]-	458.20854	222.7
[M+NH4]+	477.24964	224.7
[M+K]+	498.17898	218.6
[M+H-H2O]+	442.21308	199.3
[M+HCOO]-	504.21402	228.9
[M+CH3COO]-	518.22967	247.9
[M+Na-2H]-	480.19049	213.8
[M]+	459.21527	213.0
[M]-	459.21637	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.22310

216.1

[M+Na]+

482.20504

226.8

[M-H]-

458.20854

222.7

[M+NH4]+

477.24964

224.7

[M+K]+

498.17898

218.6

[M+H-H2O]+

442.21308

199.3

[M+HCOO]-

504.21402

228.9

[M+CH3COO]-

518.22967

247.9

[M+Na-2H]-

480.19049

213.8

[M]+

459.21527

213.0

[M]-

459.21637

213.0

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

339336-48-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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