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 195.1
[M+Na]+ 569.45402 204.5
[M+NH4]+ 564.49862 200.2
[M+K]+ 585.42796 202.5
[M-H]- 545.45752 212.1
[M+Na-2H]- 567.43947 200.7
[M]+ 546.46425 203.1
[M]- 546.46535 203.1
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.