CID 13332790

94787-00-5

Structural Information

Molecular Formula
C28H40N2O4
SMILES
CCC(=O)OC1(CCN(CC1)CC#CC2(CC(N(CC2C)C)C)OC(=O)CC)C3=CC=CC=C3
InChI
InChI=1S/C28H40N2O4/c1-6-25(31)33-27(24-12-9-8-10-13-24)15-18-30(19-16-27)17-11-14-28(34-26(32)7-2)20-23(4)29(5)21-22(28)3/h8-10,12-13,22-23H,6-7,15-21H2,1-5H3
InChIKey
RPRHQERAZDJTHY-UHFFFAOYSA-N
Compound name
[4-phenyl-1-[3-(1,2,5-trimethyl-4-propanoyloxypiperidin-4-yl)prop-2-ynyl]piperidin-4-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.2988 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.306076 211.9
[M+Na]+ 491.288018 217.0
[M-H]- 467.291524 214.0
[M+NH4]+ 486.332623 219.4
[M+K]+ 507.261958 209.2
[M+H-H2O]+ 451.296060 195.8
[M+HCOO]- 513.297001 216.3
[M+CH3COO]- 527.312651 237.3
[M+Na-2H]- 489.273466 206.8
[M]+ 468.29825142 204.6
[M]- 468.29934858 204.6
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.