CID 41097

Iss 5041

Structural Information

Molecular Formula
C22H42N2O4
SMILES
CCCCCCC(=O)OCCN1CCN(CC1)CCOC(=O)CCCCCC
InChI
InChI=1S/C22H42N2O4/c1-3-5-7-9-11-21(25)27-19-17-23-13-15-24(16-14-23)18-20-28-22(26)12-10-8-6-4-2/h3-20H2,1-2H3
InChIKey
OLGWOXZPPNKIFB-UHFFFAOYSA-N
Compound name
2-[4-(2-heptanoyloxyethyl)piperazin-1-yl]ethyl heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.31445 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.32173 205.1
[M+Na]+ 421.30367 204.7
[M-H]- 397.30717 202.6
[M+NH4]+ 416.34827 213.1
[M+K]+ 437.27761 202.0
[M+H-H2O]+ 381.31171 195.0
[M+HCOO]- 443.31265 217.6
[M+CH3COO]- 457.32830 224.3
[M+Na-2H]- 419.28912 200.7
[M]+ 398.31390 209.8
[M]- 398.31500 209.8
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.