CID 198683

98896-86-7

Structural Information

Molecular Formula
C22H32O8
SMILES
CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)(C)O)([C@]3([C@@H]([C@H]([C@H](C3=C)O2)O)O)C)COC(=O)C
InChI
InChI=1S/C22H32O8/c1-11-7-15-22(10-28-13(3)23,8-14(11)29-16(24)9-20(4,5)27)21(6)12(2)18(30-15)17(25)19(21)26/h7,14-15,17-19,25-27H,2,8-10H2,1,3-6H3/t14-,15+,17-,18-,19+,21+,22+/m0/s1
InChIKey
MRFZUCMRWVLJLA-QWXFYZIHSA-N
Compound name
[(1S,2R,4S,7R,9S,10R,11S)-2-(acetyloxymethyl)-10,11-dihydroxy-1,5-dimethyl-12-methylidene-8-oxatricyclo[7.2.1.02,7]dodec-5-en-4-yl] 3-hydroxy-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.20972 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.21700 195.0
[M+Na]+ 447.19894 199.5
[M+NH4]+ 442.24354 200.8
[M+K]+ 463.17288 196.9
[M-H]- 423.20244 191.5
[M+Na-2H]- 445.18439 191.8
[M]+ 424.20917 194.3
[M]- 424.21027 194.3
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.