PubChemLite - 421567-19-3 (C27H29FN2O2)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C=C1)C2C3=C(CC(CC3=O)(C)C)NC(=C2C(=O)NC4=CC(=CC=C4)F)C

InChI

InChI=1S/C27H29FN2O2/c1-5-17-9-11-18(12-10-17)24-23(26(32)30-20-8-6-7-19(28)13-20)16(2)29-21-14-27(3,4)15-22(31)25(21)24/h6-13,24,29H,5,14-15H2,1-4H3,(H,30,32)

InChIKey

UOLSNFLKQATORM-UHFFFAOYSA-N

Compound name

4-(4-ethylphenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-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]+	433.22858	208.9
[M+Na]+	455.21052	215.5
[M-H]-	431.21402	215.0
[M+NH4]+	450.25512	219.2
[M+K]+	471.18446	208.0
[M+H-H2O]+	415.21856	197.3
[M+HCOO]-	477.21950	222.0
[M+CH3COO]-	491.23515	234.3
[M+Na-2H]-	453.19597	206.8
[M]+	432.22075	204.9
[M]-	432.22185	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.22858

208.9

[M+Na]+

455.21052

215.5

[M-H]-

431.21402

215.0

[M+NH4]+

450.25512

219.2

[M+K]+

471.18446

208.0

[M+H-H2O]+

415.21856

197.3

[M+HCOO]-

477.21950

222.0

[M+CH3COO]-

491.23515

234.3

[M+Na-2H]-

453.19597

206.8

[M]+

432.22075

204.9

[M]-

432.22185

204.9

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

421567-19-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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