CID 6434946

Brn 0850165

Structural Information

Molecular Formula
C28H42N2O2
SMILES
CC(=CCC/C(=C/CC/C(=C/CN1CCN(CC1)CCOC(=O)C2=CC=CC=C2)/C)/C)C
InChI
InChI=1S/C28H42N2O2/c1-24(2)10-8-11-25(3)12-9-13-26(4)16-17-29-18-20-30(21-19-29)22-23-32-28(31)27-14-6-5-7-15-27/h5-7,10,12,14-16H,8-9,11,13,17-23H2,1-4H3/b25-12+,26-16+
InChIKey
JMLCRXQCCYNATI-CVWOJKRYSA-N
Compound name
2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.32462 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.33190 216.8
[M+Na]+ 461.31384 215.3
[M-H]- 437.31734 217.2
[M+NH4]+ 456.35844 222.5
[M+K]+ 477.28778 209.2
[M+H-H2O]+ 421.32188 205.6
[M+HCOO]- 483.32282 226.6
[M+CH3COO]- 497.33847 232.6
[M+Na-2H]- 459.29929 209.3
[M]+ 438.32407 215.1
[M]- 438.32517 215.1
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.