PubChemLite - Chembl96242 (C31H47N3O3)

Structural Information

Molecular Formula

SMILES

COC(=O)N(CC1CCCC1)C2CCN(CC2)C[C@H]3CN(C[C@@H]3C4=CC=CC=C4)C(=O)C5CCCCC5

InChI

InChI=1S/C31H47N3O3/c1-37-31(36)34(20-24-10-8-9-11-24)28-16-18-32(19-17-28)21-27-22-33(30(35)26-14-6-3-7-15-26)23-29(27)25-12-4-2-5-13-25/h2,4-5,12-13,24,26-29H,3,6-11,14-23H2,1H3/t27-,29+/m0/s1

InChIKey

JRENNAMRLZQRKV-LMSSTIIKSA-N

Compound name

methyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-(cyclopentylmethyl)carbamate

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]+	510.36904	227.0
[M+Na]+	532.35098	220.7
[M-H]-	508.35448	237.1
[M+NH4]+	527.39558	232.0
[M+K]+	548.32492	217.0
[M+H-H2O]+	492.35902	214.4
[M+HCOO]-	554.35996	234.3
[M+CH3COO]-	568.37561	244.8
[M+Na-2H]-	530.33643	213.4
[M]+	509.36121	215.4
[M]-	509.36231	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.36904

227.0

[M+Na]+

532.35098

220.7

[M-H]-

508.35448

237.1

[M+NH4]+

527.39558

232.0

[M+K]+

548.32492

217.0

[M+H-H2O]+

492.35902

214.4

[M+HCOO]-

554.35996

234.3

[M+CH3COO]-

568.37561

244.8

[M+Na-2H]-

530.33643

213.4

[M]+

509.36121

215.4

[M]-

509.36231

215.4

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

Chembl96242

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe