CID 6446872

Brn 0571987

Structural Information

Molecular Formula
C28H40N2
SMILES
CC(=CCC/C(=C/CC/C(=C/CN1CCN(CC1)CC#CC2=CC=CC=C2)/C)/C)C
InChI
InChI=1S/C28H40N2/c1-25(2)11-8-12-26(3)13-9-14-27(4)18-20-30-23-21-29(22-24-30)19-10-17-28-15-6-5-7-16-28/h5-7,11,13,15-16,18H,8-9,12,14,19-24H2,1-4H3/b26-13+,27-18+
InChIKey
WASWCSHWRZJCFW-KFQWFGOASA-N
Compound name
1-(3-phenylprop-2-ynyl)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.31915 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.32643 205.1
[M+Na]+ 427.30837 207.3
[M-H]- 403.31187 203.4
[M+NH4]+ 422.35297 211.3
[M+K]+ 443.28231 197.6
[M+H-H2O]+ 387.31641 188.2
[M+HCOO]- 449.31735 210.6
[M+CH3COO]- 463.33300 229.6
[M+Na-2H]- 425.29382 198.3
[M]+ 404.31860 195.7
[M]- 404.31970 195.7
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.