CID 156587249

Chebi:177083

Structural Information

Molecular Formula
C31H52O6
SMILES
CCCCCC(=O)OCC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCC
InChI
InChI=1S/C31H52O6/c1-4-7-10-11-12-13-14-15-16-17-18-19-22-24-30(33)36-27-28(37-31(34)25-21-9-6-3)26-35-29(32)23-20-8-5-2/h7,10,12-13,15-16,28H,4-6,8-9,11,14,17-27H2,1-3H3/b10-7-,13-12-,16-15-
InChIKey
MUYBMSXMOVGTML-OONBLLCPSA-N
Compound name
2,3-di(hexanoyloxy)propyl (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.3764 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.38368 234.4
[M+Na]+ 543.36562 243.3
[M-H]- 519.36912 228.1
[M+NH4]+ 538.41022 242.6
[M+K]+ 559.33956 241.3
[M+H-H2O]+ 503.37366 237.3
[M+HCOO]- 565.37460 241.0
[M+CH3COO]- 579.39025 246.8
[M+Na-2H]- 541.35107 223.2
[M]+ 520.37585 235.1
[M]- 520.37695 235.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.