CID 6446874

Brn 0862887

Structural Information

Molecular Formula
C29H44N2O3
SMILES
CC(=CCC/C(=C/CC/C(=C/COCCN1CCN(CC1)CC2=CC3=C(C=C2)OCO3)/C)/C)C
InChI
InChI=1S/C29H44N2O3/c1-24(2)7-5-8-25(3)9-6-10-26(4)13-19-32-20-18-30-14-16-31(17-15-30)22-27-11-12-28-29(21-27)34-23-33-28/h7,9,11-13,21H,5-6,8,10,14-20,22-23H2,1-4H3/b25-9+,26-13+
InChIKey
AYGVFFVZOSXORJ-AJLONBOKSA-N
Compound name
1-(1,3-benzodioxol-5-ylmethyl)-4-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]ethyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.3352 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.34248 227.6
[M+Na]+ 491.32442 226.7
[M-H]- 467.32792 230.1
[M+NH4]+ 486.36902 232.3
[M+K]+ 507.29836 222.5
[M+H-H2O]+ 451.33246 217.0
[M+HCOO]- 513.33340 235.0
[M+CH3COO]- 527.34905 237.6
[M+Na-2H]- 489.30987 220.0
[M]+ 468.33465 228.3
[M]- 468.33575 228.3
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.