PubChemLite - 1-[[(3s,4s)-1-(cyclohexylmethyl)-4-phenyl-pyrrolidin-3-yl]methyl]-4-(1-methyltetrazol-5-yl)piperidin-4-ol (C25H38N6O)

Structural Information

Molecular Formula

SMILES

CN1C(=NN=N1)C2(CCN(CC2)C[C@H]3CN(C[C@@H]3C4=CC=CC=C4)CC5CCCCC5)O

InChI

InChI=1S/C25H38N6O/c1-29-24(26-27-28-29)25(32)12-14-30(15-13-25)17-22-18-31(16-20-8-4-2-5-9-20)19-23(22)21-10-6-3-7-11-21/h3,6-7,10-11,20,22-23,32H,2,4-5,8-9,12-19H2,1H3/t22-,23+/m0/s1

InChIKey

OSCBPGKKLDIDNJ-XZOQPEGZSA-N

Compound name

1-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-4-(1-methyltetrazol-5-yl)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]+	439.31798	209.5
[M+Na]+	461.29992	210.6
[M-H]-	437.30342	214.2
[M+NH4]+	456.34452	213.8
[M+K]+	477.27386	203.6
[M+H-H2O]+	421.30796	194.1
[M+HCOO]-	483.30890	214.7
[M+CH3COO]-	497.32455	213.1
[M+Na-2H]-	459.28537	201.4
[M]+	438.31015	199.3
[M]-	438.31125	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.31798

209.5

[M+Na]+

461.29992

210.6

[M-H]-

437.30342

214.2

[M+NH4]+

456.34452

213.8

[M+K]+

477.27386

203.6

[M+H-H2O]+

421.30796

194.1

[M+HCOO]-

483.30890

214.7

[M+CH3COO]-

497.32455

213.1

[M+Na-2H]-

459.28537

201.4

[M]+

438.31015

199.3

[M]-

438.31125

199.3

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

1-[[(3s,4s)-1-(cyclohexylmethyl)-4-phenyl-pyrrolidin-3-yl]methyl]-4-(1-methyltetrazol-5-yl)piperidin-4-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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