CID 374451

Nsc652163

Structural Information

Molecular Formula
C27H38N2O3
SMILES
CC(=O)N(C[C@H]1CN(CC[C@H]1OC(=O)C)CC2=CC=CC=C2)C34CC5CC(C3)CC(C5)C4
InChI
InChI=1S/C27H38N2O3/c1-19(30)29(27-13-22-10-23(14-27)12-24(11-22)15-27)18-25-17-28(9-8-26(25)32-20(2)31)16-21-6-4-3-5-7-21/h3-7,22-26H,8-18H2,1-2H3/t22?,23?,24?,25-,26-,27?/m1/s1
InChIKey
BGYKFRRNRUFDPE-BCZNJLKRSA-N
Compound name
[(3R,4R)-3-[[acetyl(1-adamantyl)amino]methyl]-1-benzylpiperidin-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.28824 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.29552 202.1
[M+Na]+ 461.27746 197.2
[M-H]- 437.28096 200.0
[M+NH4]+ 456.32206 215.7
[M+K]+ 477.25140 194.2
[M+H-H2O]+ 421.28550 190.0
[M+HCOO]- 483.28644 201.2
[M+CH3COO]- 497.30209 204.5
[M+Na-2H]- 459.26291 204.3
[M]+ 438.28769 199.5
[M]- 438.28879 199.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.