PubChemLite - 355429-42-4 (C34H37NO3)

Structural Information

Molecular Formula

SMILES

CCCCCCCC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)C)C(=C2)C(=O)OC(CC)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C34H37NO3/c1-4-6-7-8-10-13-25-17-19-26(20-18-25)31-23-29(28-22-24(3)16-21-30(28)35-31)34(37)38-32(5-2)33(36)27-14-11-9-12-15-27/h9,11-12,14-23,32H,4-8,10,13H2,1-3H3

InChIKey

XTUBFVFAKHDCEE-UHFFFAOYSA-N

Compound name

(1-oxo-1-phenylbutan-2-yl) 2-(4-heptylphenyl)-6-methylquinoline-4-carboxylate

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]+	508.28462	233.0
[M+Na]+	530.26656	235.6
[M-H]-	506.27006	240.1
[M+NH4]+	525.31116	237.8
[M+K]+	546.24050	228.7
[M+H-H2O]+	490.27460	219.8
[M+HCOO]-	552.27554	247.3
[M+CH3COO]-	566.29119	248.0
[M+Na-2H]-	528.25201	229.2
[M]+	507.27679	236.9
[M]-	507.27789	236.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.28462

233.0

[M+Na]+

530.26656

235.6

[M-H]-

506.27006

240.1

[M+NH4]+

525.31116

237.8

[M+K]+

546.24050

228.7

[M+H-H2O]+

490.27460

219.8

[M+HCOO]-

552.27554

247.3

[M+CH3COO]-

566.29119

248.0

[M+Na-2H]-

528.25201

229.2

[M]+

507.27679

236.9

[M]-

507.27789

236.9

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

355429-42-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe