CID 26019

13451-62-2

Structural Information

Molecular Formula
C27H37N3O2
SMILES
CCOC(=O)C1(CCN(CC1)CC(C2=CC=CC=C2)N3CCN(CC3)C)C4=CC=CC=C4
InChI
InChI=1S/C27H37N3O2/c1-3-32-26(31)27(24-12-8-5-9-13-24)14-16-29(17-15-27)22-25(23-10-6-4-7-11-23)30-20-18-28(2)19-21-30/h4-13,25H,3,14-22H2,1-2H3
InChIKey
JHTBRGJJVAQFMG-UHFFFAOYSA-N
Compound name
ethyl 1-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]-4-phenylpiperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.28857 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.29585 211.7
[M+Na]+ 458.27779 211.0
[M-H]- 434.28129 217.0
[M+NH4]+ 453.32239 216.8
[M+K]+ 474.25173 205.6
[M+H-H2O]+ 418.28583 197.2
[M+HCOO]- 480.28677 219.7
[M+CH3COO]- 494.30242 215.8
[M+Na-2H]- 456.26324 208.8
[M]+ 435.28802 204.2
[M]- 435.28912 204.2
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.