PubChemLite - Chembl327186 (C30H45N3O3)

Structural Information

Molecular Formula

SMILES

COC(=O)N(CC1CCCC1)C2CCN(CC2)C[C@H]3CN(C[C@@H]3C4=CC=CC=C4)C(=O)C5CCCC5

InChI

InChI=1S/C30H45N3O3/c1-36-30(35)33(19-23-9-5-6-10-23)27-15-17-31(18-16-27)20-26-21-32(29(34)25-13-7-8-14-25)22-28(26)24-11-3-2-4-12-24/h2-4,11-12,23,25-28H,5-10,13-22H2,1H3/t26-,28+/m0/s1

InChIKey

HSSABHWMBMZDBQ-XTEPFMGCSA-N

Compound name

methyl N-[1-[[(3S,4S)-1-(cyclopentanecarbonyl)-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]+	496.35338	223.2
[M+Na]+	518.33532	218.1
[M-H]-	494.33882	234.7
[M+NH4]+	513.37992	231.0
[M+K]+	534.30926	215.2
[M+H-H2O]+	478.34336	212.1
[M+HCOO]-	540.34430	233.3
[M+CH3COO]-	554.35995	241.4
[M+Na-2H]-	516.32077	208.6
[M]+	495.34555	213.9
[M]-	495.34665	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.35338

223.2

[M+Na]+

518.33532

218.1

[M-H]-

494.33882

234.7

[M+NH4]+

513.37992

231.0

[M+K]+

534.30926

215.2

[M+H-H2O]+

478.34336

212.1

[M+HCOO]-

540.34430

233.3

[M+CH3COO]-

554.35995

241.4

[M+Na-2H]-

516.32077

208.6

[M]+

495.34555

213.9

[M]-

495.34665

213.9

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

Chembl327186

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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