PubChemLite - 4-piperidinol, 4-(3-phenylpropyl)-1-[[(3s,4s)-4-phenyl-1-(2-thienylsulfonyl)-3-pyrrolidinyl]methyl]- (C29H36N2O3S2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1(CCCC2=CC=CC=C2)O)C[C@H]3CN(C[C@@H]3C4=CC=CC=C4)S(=O)(=O)C5=CC=CS5

InChI

InChI=1S/C29H36N2O3S2/c32-29(15-7-11-24-9-3-1-4-10-24)16-18-30(19-17-29)21-26-22-31(36(33,34)28-14-8-20-35-28)23-27(26)25-12-5-2-6-13-25/h1-6,8-10,12-14,20,26-27,32H,7,11,15-19,21-23H2/t26-,27+/m0/s1

InChIKey

MDZZMKUJQUEUHZ-RRPNLBNLSA-N

Compound name

4-(3-phenylpropyl)-1-[[(3S,4S)-4-phenyl-1-thiophen-2-ylsulfonylpyrrolidin-3-yl]methyl]piperidin-4-ol

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]+	525.22402	224.6
[M+Na]+	547.20596	228.5
[M-H]-	523.20946	234.7
[M+NH4]+	542.25056	232.8
[M+K]+	563.17990	221.3
[M+H-H2O]+	507.21400	216.4
[M+HCOO]-	569.21494	229.1
[M+CH3COO]-	583.23059	230.1
[M+Na-2H]-	545.19141	219.4
[M]+	524.21619	223.1
[M]-	524.21729	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.22402

224.6

[M+Na]+

547.20596

228.5

[M-H]-

523.20946

234.7

[M+NH4]+

542.25056

232.8

[M+K]+

563.17990

221.3

[M+H-H2O]+

507.21400

216.4

[M+HCOO]-

569.21494

229.1

[M+CH3COO]-

583.23059

230.1

[M+Na-2H]-

545.19141

219.4

[M]+

524.21619

223.1

[M]-

524.21729

223.1

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

4-piperidinol, 4-(3-phenylpropyl)-1-[[(3s,4s)-4-phenyl-1-(2-thienylsulfonyl)-3-pyrrolidinyl]methyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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