PubChemLite - Asimadoline (C27H30N2O2)

Structural Information

Molecular Formula

SMILES

CN([C@H](CN1CC[C@@H](C1)O)C2=CC=CC=C2)C(=O)C(C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3/t24-,25+/m0/s1

InChIKey

JHLHNYVMZCADTC-LOSJGSFVSA-N

Compound name

N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methyl-2,2-diphenylacetamide

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]+	415.23802	202.2
[M+Na]+	437.21996	202.0
[M-H]-	413.22346	211.8
[M+NH4]+	432.26456	210.5
[M+K]+	453.19390	197.4
[M+H-H2O]+	397.22800	190.8
[M+HCOO]-	459.22894	218.7
[M+CH3COO]-	473.24459	208.9
[M+Na-2H]-	435.20541	198.8
[M]+	414.23019	198.0
[M]-	414.23129	198.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.23802

202.2

[M+Na]+

437.21996

202.0

[M-H]-

413.22346

211.8

[M+NH4]+

432.26456

210.5

[M+K]+

453.19390

197.4

[M+H-H2O]+

397.22800

190.8

[M+HCOO]-

459.22894

218.7

[M+CH3COO]-

473.24459

208.9

[M+Na-2H]-

435.20541

198.8

[M]+

414.23019

198.0

[M]-

414.23129

198.0

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

Asimadoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe