CID 171920790

Anise seed oil

Structural Information

Molecular Formula
C60H111NO9
SMILES
CCCCCCC(O)C/C=C/CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCC/C=C/CC(O)CCCCCC)CCOC(=O)CCCCCCC/C=C/CC(O)CCCCCC
InChI
InChI=1S/C60H111NO9/c1-4-7-10-31-40-55(62)43-34-25-19-13-16-22-28-37-46-58(65)68-52-49-61(50-53-69-59(66)47-38-29-23-17-14-20-26-35-44-56(63)41-32-11-8-5-2)51-54-70-60(67)48-39-30-24-18-15-21-27-36-45-57(64)42-33-12-9-6-3/h25-27,34-36,55-57,62-64H,4-24,28-33,37-54H2,1-3H3/b34-25+,35-26+,36-27+
InChIKey
JOLSSKSFGRJXSN-GXCCKLQBSA-N
Compound name
2-[bis[2-[(E)-12-hydroxyoctadec-9-enoyl]oxyethyl]amino]ethyl (E)-12-hydroxyoctadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

989.82587 Da
Monoisotopic Mass

17.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 990.83315 342.3
[M+Na]+ 1012.8151 343.3
[M+NH4]+ 1007.8597 347.4
[M+K]+ 1028.7890 348.4
[M-H]- 988.81859 332.1
[M+Na-2H]- 1010.8005 337.1
[M]+ 989.82532 341.2
[M]- 989.82642 341.2
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.