PubChemLite - Chembl430905 (C31H41N3O3)

Structural Information

Molecular Formula

SMILES

COC(=O)N(CC1CCCC1)C2CCN(CC2)C[C@H]3CN(C[C@@H]3C4=CC=CC=C4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C31H41N3O3/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/h2-7,12-15,24,27-29H,8-11,16-23H2,1H3/t27-,29+/m0/s1

InChIKey

OKWPNFAMBNYWLU-LMSSTIIKSA-N

Compound name

methyl N-[1-[[(3S,4S)-1-benzoyl-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]+	504.32208	224.0
[M+Na]+	526.30402	220.6
[M-H]-	502.30752	235.5
[M+NH4]+	521.34862	229.5
[M+K]+	542.27796	216.4
[M+H-H2O]+	486.31206	211.3
[M+HCOO]-	548.31300	235.6
[M+CH3COO]-	562.32865	228.1
[M+Na-2H]-	524.28947	213.3
[M]+	503.31425	216.6
[M]-	503.31535	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.32208

224.0

[M+Na]+

526.30402

220.6

[M-H]-

502.30752

235.5

[M+NH4]+

521.34862

229.5

[M+K]+

542.27796

216.4

[M+H-H2O]+

486.31206

211.3

[M+HCOO]-

548.31300

235.6

[M+CH3COO]-

562.32865

228.1

[M+Na-2H]-

524.28947

213.3

[M]+

503.31425

216.6

[M]-

503.31535

216.6

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

Chembl430905

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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