CID 20842014

Dtxsid401215953

Structural Information

Molecular Formula
C21H30O3
SMILES
CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]4[C@]5([C@@]3(CC[C@@H](C5)O)C)O4)C
InChI
InChI=1S/C21H30O3/c1-12(22)15-4-5-16-14-10-18-21(24-18)11-13(23)6-9-20(21,3)17(14)7-8-19(15,16)2/h4,13-14,16-18,23H,5-11H2,1-3H3/t13-,14-,16-,17-,18+,19+,20+,21+/m0/s1
InChIKey
FJOFXGFQXDZWJF-OBQWRBNRSA-N
Compound name
1-[(1S,2R,5S,7S,9R,11S,12S,16S)-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-14-en-15-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.21948 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.226756 179.8
[M+Na]+ 353.208698 187.3
[M-H]- 329.212204 185.5
[M+NH4]+ 348.253303 197.7
[M+K]+ 369.182638 184.3
[M+H-H2O]+ 313.216740 174.6
[M+HCOO]- 375.217681 185.4
[M+CH3COO]- 389.233331 188.6
[M+Na-2H]- 351.194146 181.5
[M]+ 330.21893142 179.2
[M]- 330.22002858 179.2
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.