CID 6434945

Brn 0867091

Structural Information

Molecular Formula
C31H48N2O5
SMILES
CC(=CCC/C(=C/CC/C(=C/CN1CCN(CC1)CCOC(=O)C2=CC(=C(C(=C2)OC)OC)OC)/C)/C)C
InChI
InChI=1S/C31H48N2O5/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-32-16-18-33(19-17-32)20-21-38-31(34)27-22-28(35-5)30(37-7)29(23-27)36-6/h10,12,14,22-23H,8-9,11,13,15-21H2,1-7H3/b25-12+,26-14+
InChIKey
SJPHNVRIVFJQPR-MGSBAHLOSA-N
Compound name
2-[4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]piperazin-1-yl]ethyl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

528.3563 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.36358 234.6
[M+Na]+ 551.34552 241.5
[M+NH4]+ 546.39012 235.9
[M+K]+ 567.31946 235.7
[M-H]- 527.34902 233.6
[M+Na-2H]- 549.33097 233.6
[M]+ 528.35575 234.7
[M]- 528.35685 234.7
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

patents stripe