CID 5281161

Epoxymurin-a

Structural Information

Molecular Formula
C35H62O3
SMILES
CCCCCCCCCCCC/C=C\CCC1C(O1)CCCCCCCCCCCCC2=CC(OC2=O)C
InChI
InChI=1S/C35H62O3/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-25-28-33-34(38-33)29-26-23-20-17-14-13-15-18-21-24-27-32-30-31(2)37-35(32)36/h19,22,30-31,33-34H,3-18,20-21,23-29H2,1-2H3/b22-19-
InChIKey
BUQYQSMGNYBXDM-QOCHGBHMSA-N
Compound name
4-[12-[3-[(Z)-hexadec-3-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

530.4699 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.47718 233.9
[M+Na]+ 553.45912 242.1
[M+NH4]+ 548.50372 238.2
[M+K]+ 569.43306 235.2
[M-H]- 529.46262 244.0
[M+Na-2H]- 551.44457 234.6
[M]+ 530.46935 238.8
[M]- 530.47045 238.8
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

patents stripe