PubChemLite - Incb059872 (C23H34N2O3)

Structural Information

Molecular Formula

SMILES

COCC1(CCN(CC1)CC2(CCC2)C(=O)O)CN[C@@H]3C[C@H]3C4=CC=CC=C4

InChI

InChI=1S/C23H34N2O3/c1-28-17-22(15-24-20-14-19(20)18-6-3-2-4-7-18)10-12-25(13-11-22)16-23(21(26)27)8-5-9-23/h2-4,6-7,19-20,24H,5,8-17H2,1H3,(H,26,27)/t19-,20+/m0/s1

InChIKey

WBPWDDPSYSUQJA-VQTJNVASSA-N

Compound name

1-[[4-(methoxymethyl)-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid

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]+	387.26424	197.5
[M+Na]+	409.24618	204.1
[M+NH4]+	404.29078	203.4
[M+K]+	425.22012	197.0
[M-H]-	385.24968	206.7
[M+Na-2H]-	407.23163	205.5
[M]+	386.25641	201.2
[M]-	386.25751	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.26424

197.5

[M+Na]+

409.24618

204.1

[M+NH4]+

404.29078

203.4

[M+K]+

425.22012

197.0

[M-H]-

385.24968

206.7

[M+Na-2H]-

407.23163

205.5

[M]+

386.25641

201.2

[M]-

386.25751

201.2

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

Incb059872

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe