PubChemLite - 421567-02-4 (C26H27FN2O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC(=C(C=C3)O)OC)C(=O)NC4=CC(=CC=C4)F

InChI

InChI=1S/C26H27FN2O4/c1-14-22(25(32)29-17-7-5-6-16(27)11-17)23(15-8-9-19(30)21(10-15)33-4)24-18(28-14)12-26(2,3)13-20(24)31/h5-11,23,28,30H,12-13H2,1-4H3,(H,29,32)

InChIKey

XPXKSNHOCDXLMT-UHFFFAOYSA-N

Compound name

N-(3-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-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]+	451.20278	210.6
[M+Na]+	473.18472	217.7
[M-H]-	449.18822	216.0
[M+NH4]+	468.22932	219.6
[M+K]+	489.15866	211.5
[M+H-H2O]+	433.19276	199.6
[M+HCOO]-	495.19370	222.8
[M+CH3COO]-	509.20935	235.3
[M+Na-2H]-	471.17017	208.6
[M]+	450.19495	208.0
[M]-	450.19605	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.20278

210.6

[M+Na]+

473.18472

217.7

[M-H]-

449.18822

216.0

[M+NH4]+

468.22932

219.6

[M+K]+

489.15866

211.5

[M+H-H2O]+

433.19276

199.6

[M+HCOO]-

495.19370

222.8

[M+CH3COO]-

509.20935

235.3

[M+Na-2H]-

471.17017

208.6

[M]+

450.19495

208.0

[M]-

450.19605

208.0

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

421567-02-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe