PubChemLite - Chembl328445 (C34H40N4O4)

Structural Information

Molecular Formula

SMILES

C=CCN(C1CCN(CC1)C[C@H]2CN(C[C@@H]2C3=CC=CC=C3)CC4=CC=CC=C4)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-]

InChI

InChI=1S/C34H40N4O4/c1-2-19-37(34(39)42-26-28-13-15-32(16-14-28)38(40)41)31-17-20-35(21-18-31)23-30-24-36(22-27-9-5-3-6-10-27)25-33(30)29-11-7-4-8-12-29/h2-16,30-31,33H,1,17-26H2/t30-,33+/m0/s1

InChIKey

HTRMKVILHUDNAN-BZKUTMRRSA-N

Compound name

(4-nitrophenyl)methyl N-[1-[[(3S,4S)-1-benzyl-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]+	569.31221	240.3
[M+Na]+	591.29415	235.7
[M-H]-	567.29765	251.2
[M+NH4]+	586.33875	239.8
[M+K]+	607.26809	225.9
[M+H-H2O]+	551.30219	229.4
[M+HCOO]-	613.30313	253.7
[M+CH3COO]-	627.31878	251.8
[M+Na-2H]-	589.27960	235.8
[M]+	568.30438	233.1
[M]-	568.30548	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.31221

240.3

[M+Na]+

591.29415

235.7

[M-H]-

567.29765

251.2

[M+NH4]+

586.33875

239.8

[M+K]+

607.26809

225.9

[M+H-H2O]+

551.30219

229.4

[M+HCOO]-

613.30313

253.7

[M+CH3COO]-

627.31878

251.8

[M+Na-2H]-

589.27960

235.8

[M]+

568.30438

233.1

[M]-

568.30548

233.1

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

Chembl328445

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe