CID 10698082

Epomusenin b

Structural Information

Molecular Formula
C37H66O3
SMILES
CCCCCCCCCCCCCC/C=C\CCC1C(O1)CCCCCCCCCCCCC2=CC(OC2=O)C
InChI
InChI=1S/C37H66O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30-35-36(40-35)31-28-25-22-19-16-15-17-20-23-26-29-34-32-33(2)39-37(34)38/h21,24,32-33,35-36H,3-20,22-23,25-31H2,1-2H3/b24-21-
InChIKey
MKKPDARISYEUBT-FLFQWRMESA-N
Compound name
2-methyl-4-[12-[3-[(Z)-octadec-3-enyl]oxiran-2-yl]dodecyl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.5012 Da
Monoisotopic Mass

14.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.50848 248.6
[M+Na]+ 581.49042 248.6
[M-H]- 557.49392 252.8
[M+NH4]+ 576.53502 248.7
[M+K]+ 597.46436 241.4
[M+H-H2O]+ 541.49846 238.8
[M+HCOO]- 603.49940 262.2
[M+CH3COO]- 617.51505 259.6
[M+Na-2H]- 579.47587 240.1
[M]+ 558.50065 263.7
[M]- 558.50175 263.7
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.