CID 73826292

Epoxyrollin b

Structural Information

Molecular Formula
C35H62O4
SMILES
CCCCCCCCCCCCC1C(O1)CCC2C(O2)CCCCCCCCCCCCC3=CC(OC3=O)C
InChI
InChI=1S/C35H62O4/c1-3-4-5-6-7-8-12-15-18-21-24-31-33(38-31)26-27-34-32(39-34)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)37-35(30)36/h28-29,31-34H,3-27H2,1-2H3
InChIKey
MYTQYFDNFPLMAI-UHFFFAOYSA-N
Compound name
4-[12-[3-[2-(3-dodecyloxiran-2-yl)ethyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

546.4648 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.47208 232.4
[M+Na]+ 569.45402 233.4
[M-H]- 545.45752 240.5
[M+NH4]+ 564.49862 227.6
[M+K]+ 585.42796 230.2
[M+H-H2O]+ 529.46206 224.1
[M+HCOO]- 591.46300 243.4
[M+CH3COO]- 605.47865 256.7
[M+Na-2H]- 567.43947 225.5
[M]+ 546.46425 248.4
[M]- 546.46535 248.4
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.