CID 6446211

Brn 1443715

Structural Information

Molecular Formula
C38H57NO2
SMILES
CC(=CCC/C(=C/CC/C(=C/CN(CC1=CC2=C(OCO2)C=C1)C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)C
InChI
InChI=1S/C38H57NO2/c1-30(2)13-9-15-32(5)17-11-19-34(7)23-25-39(28-36-21-22-37-38(27-36)41-29-40-37)26-24-35(8)20-12-18-33(6)16-10-14-31(3)4/h13-14,17-18,21-24,27H,9-12,15-16,19-20,25-26,28-29H2,1-8H3/b32-17+,33-18+,34-23+,35-24+
InChIKey
NKSZMECNQMOMPQ-DAFCHSSWSA-N
Compound name
(2E,6E)-N-(1,3-benzodioxol-5-ylmethyl)-3,7,11-trimethyl-N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]dodeca-2,6,10-trien-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

559.4389 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.44618 254.1
[M+Na]+ 582.42812 258.2
[M+NH4]+ 577.47272 256.1
[M+K]+ 598.40206 252.5
[M-H]- 558.43162 255.6
[M+Na-2H]- 580.41357 249.3
[M]+ 559.43835 254.5
[M]- 559.43945 254.5
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.