PubChemLite - 476482-68-5 (C26H27FN2O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2C3=C(CC(CC3=O)(C)C)NC(=C2C(=O)NC4=CC(=CC=C4)F)C

InChI

InChI=1S/C26H27FN2O2/c1-15-8-10-17(11-9-15)23-22(25(31)29-19-7-5-6-18(27)12-19)16(2)28-20-13-26(3,4)14-21(30)24(20)23/h5-12,23,28H,13-14H2,1-4H3,(H,29,31)

InChIKey

ZVWIEZIOMLKQCD-UHFFFAOYSA-N

Compound name

N-(3-fluorophenyl)-2,7,7-trimethyl-4-(4-methylphenyl)-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]+	419.21294	204.5
[M+Na]+	441.19488	211.7
[M-H]-	417.19838	210.9
[M+NH4]+	436.23948	215.4
[M+K]+	457.16882	204.3
[M+H-H2O]+	401.20292	193.1
[M+HCOO]-	463.20386	218.0
[M+CH3COO]-	477.21951	212.2
[M+Na-2H]-	439.18033	203.0
[M]+	418.20511	200.2
[M]-	418.20621	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.21294

204.5

[M+Na]+

441.19488

211.7

[M-H]-

417.19838

210.9

[M+NH4]+

436.23948

215.4

[M+K]+

457.16882

204.3

[M+H-H2O]+

401.20292

193.1

[M+HCOO]-

463.20386

218.0

[M+CH3COO]-

477.21951

212.2

[M+Na-2H]-

439.18033

203.0

[M]+

418.20511

200.2

[M]-

418.20621

200.2

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

476482-68-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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