PubChemLite - 406182-85-2 (C31H29FN2O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC(=CC=C3)OC4=CC=CC=C4)C(=O)NC5=CC(=CC=C5)F

InChI

InChI=1S/C31H29FN2O3/c1-19-27(30(36)34-22-11-8-10-21(32)16-22)28(29-25(33-19)17-31(2,3)18-26(29)35)20-9-7-14-24(15-20)37-23-12-5-4-6-13-23/h4-16,28,33H,17-18H2,1-3H3,(H,34,36)

InChIKey

RCXZMIQGFIMJBS-UHFFFAOYSA-N

Compound name

N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-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]+	497.22350	225.3
[M+Na]+	519.20544	230.9
[M-H]-	495.20894	234.0
[M+NH4]+	514.25004	231.8
[M+K]+	535.17938	223.2
[M+H-H2O]+	479.21348	211.1
[M+HCOO]-	541.21442	238.0
[M+CH3COO]-	555.23007	231.1
[M+Na-2H]-	517.19089	223.4
[M]+	496.21567	221.1
[M]-	496.21677	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.22350

225.3

[M+Na]+

519.20544

230.9

[M-H]-

495.20894

234.0

[M+NH4]+

514.25004

231.8

[M+K]+

535.17938

223.2

[M+H-H2O]+

479.21348

211.1

[M+HCOO]-

541.21442

238.0

[M+CH3COO]-

555.23007

231.1

[M+Na-2H]-

517.19089

223.4

[M]+

496.21567

221.1

[M]-

496.21677

221.1

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

406182-85-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe