PubChemLite - Chembl329893 (C33H42N4O5)

Structural Information

Molecular Formula

SMILES

C=CCN(C1CCN(CC1)C[C@H]2CN(C[C@@H]2C3=CC=CC=C3)C(=O)C4CCCC4)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-]

InChI

InChI=1S/C33H42N4O5/c1-2-18-36(33(39)42-24-25-12-14-30(15-13-25)37(40)41)29-16-19-34(20-17-29)21-28-22-35(32(38)27-10-6-7-11-27)23-31(28)26-8-4-3-5-9-26/h2-5,8-9,12-15,27-29,31H,1,6-7,10-11,16-24H2/t28-,31+/m0/s1

InChIKey

JAASGPZONVCBJU-QCENPCRXSA-N

Compound name

(4-nitrophenyl)methyl N-[1-[[(3S,4S)-1-(cyclopentanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate

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]+	575.32278	239.5
[M+Na]+	597.30472	233.2
[M-H]-	573.30822	250.7
[M+NH4]+	592.34932	240.7
[M+K]+	613.27866	225.2
[M+H-H2O]+	557.31276	230.9
[M+HCOO]-	619.31370	251.1
[M+CH3COO]-	633.32935	250.9
[M+Na-2H]-	595.29017	230.9
[M]+	574.31495	230.6
[M]-	574.31605	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.32278

239.5

[M+Na]+

597.30472

233.2

[M-H]-

573.30822

250.7

[M+NH4]+

592.34932

240.7

[M+K]+

613.27866

225.2

[M+H-H2O]+

557.31276

230.9

[M+HCOO]-

619.31370

251.1

[M+CH3COO]-

633.32935

250.9

[M+Na-2H]-

595.29017

230.9

[M]+

574.31495

230.6

[M]-

574.31605

230.6

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

Chembl329893

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe