PubChemLite - Ht-0712 (C25H31NO3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)C[C@@H]2C[C@H](CNC2=O)C3=CC(=C(C=C3)OC)OC4CCCC4

InChI

InChI=1S/C25H31NO3/c1-17-6-5-7-18(12-17)13-20-14-21(16-26-25(20)27)19-10-11-23(28-2)24(15-19)29-22-8-3-4-9-22/h5-7,10-12,15,20-22H,3-4,8-9,13-14,16H2,1-2H3,(H,26,27)/t20-,21-/m1/s1

InChIKey

ABEJDMOBAFLQNJ-NHCUHLMSSA-N

Compound name

(3S,5S)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(3-methylphenyl)methyl]piperidin-2-one

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]+	394.23768	198.2
[M+Na]+	416.21962	201.2
[M-H]-	392.22312	207.0
[M+NH4]+	411.26422	208.4
[M+K]+	432.19356	195.1
[M+H-H2O]+	376.22766	187.6
[M+HCOO]-	438.22860	212.8
[M+CH3COO]-	452.24425	205.8
[M+Na-2H]-	414.20507	193.3
[M]+	393.22985	193.4
[M]-	393.23095	193.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.23768

198.2

[M+Na]+

416.21962

201.2

[M-H]-

392.22312

207.0

[M+NH4]+

411.26422

208.4

[M+K]+

432.19356

195.1

[M+H-H2O]+

376.22766

187.6

[M+HCOO]-

438.22860

212.8

[M+CH3COO]-

452.24425

205.8

[M+Na-2H]-

414.20507

193.3

[M]+

393.22985

193.4

[M]-

393.23095

193.4

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

Ht-0712

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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