PubChemLite - Tch-013 (C31H30N2O2)

Structural Information

Molecular Formula

SMILES

CCN1[C@H]([C@H](N(C1C2=CC=CC=C2)CC3=CC=CC=C3)C4=CC=CC=C4)C(=O)OC5=CC=CC=C5

InChI

InChI=1S/C31H30N2O2/c1-2-32-29(31(34)35-27-21-13-6-14-22-27)28(25-17-9-4-10-18-25)33(23-24-15-7-3-8-16-24)30(32)26-19-11-5-12-20-26/h3-22,28-30H,2,23H2,1H3/t28-,29-,30?/m1/s1

InChIKey

XNGZTFZUVIAPCL-HPSQJEMFSA-N

Compound name

phenyl (4R,5R)-1-benzyl-3-ethyl-2,5-diphenylimidazolidine-4-carboxylate

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]+	463.23802	217.1
[M+Na]+	485.21996	220.7
[M-H]-	461.22346	228.8
[M+NH4]+	480.26456	222.6
[M+K]+	501.19390	212.8
[M+H-H2O]+	445.22800	203.1
[M+HCOO]-	507.22894	233.5
[M+CH3COO]-	521.24459	223.7
[M+Na-2H]-	483.20541	213.7
[M]+	462.23019	215.0
[M]-	462.23129	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.23802

217.1

[M+Na]+

485.21996

220.7

[M-H]-

461.22346

228.8

[M+NH4]+

480.26456

222.6

[M+K]+

501.19390

212.8

[M+H-H2O]+

445.22800

203.1

[M+HCOO]-

507.22894

233.5

[M+CH3COO]-

521.24459

223.7

[M+Na-2H]-

483.20541

213.7

[M]+

462.23019

215.0

[M]-

462.23129

215.0

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

Tch-013

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe