CID 496977

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

Structural Information

Molecular Formula
C25H38N6O
SMILES
C1CCC(CC1)CN2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)(CC5=NNN=N5)O
InChI
InChI=1S/C25H38N6O/c32-25(15-24-26-28-29-27-24)11-13-30(14-12-25)17-22-18-31(16-20-7-3-1-4-8-20)19-23(22)21-9-5-2-6-10-21/h2,5-6,9-10,20,22-23,32H,1,3-4,7-8,11-19H2,(H,26,27,28,29)/t22-,23+/m0/s1
InChIKey
SOJQWEIZZZUJHX-XZOQPEGZSA-N
Compound name
1-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-4-(2H-tetrazol-5-ylmethyl)piperidin-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

438.3107 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.31798 207.6
[M+Na]+ 461.29992 207.4
[M-H]- 437.30342 210.8
[M+NH4]+ 456.34452 211.1
[M+K]+ 477.27386 199.8
[M+H-H2O]+ 421.30796 192.4
[M+HCOO]- 483.30890 211.5
[M+CH3COO]- 497.32455 210.4
[M+Na-2H]- 459.28537 200.1
[M]+ 438.31015 195.4
[M]- 438.31125 195.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.