PubChemLite - 421566-99-6 (C27H29FN2O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H29FN2O4/c1-15-22(26(32)30-17-9-6-8-16(28)12-17)23(18-10-7-11-21(33-4)25(18)34-5)24-19(29-15)13-27(2,3)14-20(24)31/h6-12,23,29H,13-14H2,1-5H3,(H,30,32)

InChIKey

PKXHINKODSDGCX-UHFFFAOYSA-N

Compound name

4-(2,3-dimethoxyphenyl)-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]+	465.21840	214.8
[M+Na]+	487.20034	221.8
[M-H]-	463.20384	221.3
[M+NH4]+	482.24494	223.8
[M+K]+	503.17428	216.1
[M+H-H2O]+	447.20838	203.1
[M+HCOO]-	509.20932	228.1
[M+CH3COO]-	523.22497	240.2
[M+Na-2H]-	485.18579	212.6
[M]+	464.21057	214.1
[M]-	464.21167	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.21840

214.8

[M+Na]+

487.20034

221.8

[M-H]-

463.20384

221.3

[M+NH4]+

482.24494

223.8

[M+K]+

503.17428

216.1

[M+H-H2O]+

447.20838

203.1

[M+HCOO]-

509.20932

228.1

[M+CH3COO]-

523.22497

240.2

[M+Na-2H]-

485.18579

212.6

[M]+

464.21057

214.1

[M]-

464.21167

214.1

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

421566-99-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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