CID 131823099

Chebi:185487

Structural Information

Molecular Formula
C46H78O7
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)C
InChI
InChI=1S/C46H78O7/c1-6-8-22-28-40-34-37(3)42(51-40)29-24-18-16-17-20-26-32-45(48)50-36-41(35-47)52-46(49)33-27-21-15-13-11-10-12-14-19-25-31-44-39(5)38(4)43(53-44)30-23-9-7-2/h34,41,47H,6-33,35-36H2,1-5H3/t41-/m0/s1
InChIKey
JCPQAHVULCUDFY-RWYGWLOXSA-N
Compound name
[(2S)-1-hydroxy-3-[9-(3-methyl-5-pentylfuran-2-yl)nonanoyloxy]propan-2-yl] 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

742.57477 Da
Monoisotopic Mass

14.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.58205 273.5
[M+Na]+ 765.56399 286.4
[M-H]- 741.56749 264.9
[M+NH4]+ 760.60859 281.9
[M+K]+ 781.53793 284.6
[M+H-H2O]+ 725.57203 280.7
[M+HCOO]- 787.57297 288.7
[M+CH3COO]- 801.58862 289.8
[M+Na-2H]- 763.54944 256.9
[M]+ 742.57422 277.3
[M]- 742.57532 277.3
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.