PubChemLite - 191155-65-4 (C34H51NO4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)O[C@@H]1C[C@H](N(C1)C)CCOC2=CC=CC=C2CCC3=CC(=CC=C3)OC

InChI

InChI=1S/C34H51NO4/c1-4-5-6-7-8-9-10-11-12-20-34(36)39-32-26-30(35(2)27-32)23-24-38-33-19-14-13-17-29(33)22-21-28-16-15-18-31(25-28)37-3/h13-19,25,30,32H,4-12,20-24,26-27H2,1-3H3/t30-,32-/m1/s1

InChIKey

ZVCROHONSVCKKH-XLJNKUFUSA-N

Compound name

[(3R,5R)-5-[2-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidin-3-yl] dodecanoate

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]+	538.38912	243.8
[M+Na]+	560.37106	253.5
[M+NH4]+	555.41566	248.1
[M+K]+	576.34500	245.3
[M-H]-	536.37456	247.5
[M+Na-2H]-	558.35651	246.9
[M]+	537.38129	246.0
[M]-	537.38239	246.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.38912

243.8

[M+Na]+

560.37106

253.5

[M+NH4]+

555.41566

248.1

[M+K]+

576.34500

245.3

[M-H]-

536.37456

247.5

[M+Na-2H]-

558.35651

246.9

[M]+

537.38129

246.0

[M]-

537.38239

246.0

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

191155-65-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe