PubChemLite - 75786-57-1 (C28H35FN2O2)

Structural Information

Molecular Formula

SMILES

CCC(=O)N(C1CCN(C2C1CCCC2)CCCC(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4

InChI

InChI=1S/C28H35FN2O2/c1-2-28(33)31(23-9-4-3-5-10-23)26-18-20-30(25-12-7-6-11-24(25)26)19-8-13-27(32)21-14-16-22(29)17-15-21/h3-5,9-10,14-17,24-26H,2,6-8,11-13,18-20H2,1H3

InChIKey

URIFUIUJMWVYAY-UHFFFAOYSA-N

Compound name

N-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl]-N-phenylpropanamide

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]+	451.27553	213.1
[M+Na]+	473.25747	212.5
[M-H]-	449.26097	218.8
[M+NH4]+	468.30207	220.1
[M+K]+	489.23141	207.0
[M+H-H2O]+	433.26551	199.8
[M+HCOO]-	495.26645	223.9
[M+CH3COO]-	509.28210	239.5
[M+Na-2H]-	471.24292	208.8
[M]+	450.26770	206.6
[M]-	450.26880	206.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.27553

213.1

[M+Na]+

473.25747

212.5

[M-H]-

449.26097

218.8

[M+NH4]+

468.30207

220.1

[M+K]+

489.23141

207.0

[M+H-H2O]+

433.26551

199.8

[M+HCOO]-

495.26645

223.9

[M+CH3COO]-

509.28210

239.5

[M+Na-2H]-

471.24292

208.8

[M]+

450.26770

206.6

[M]-

450.26880

206.6

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

75786-57-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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