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]+ 425.216996 196.8
[M+Na]+ 447.198938 202.1
[M-H]- 423.202444 196.2
[M+NH4]+ 442.243543 212.3
[M+K]+ 463.172878 201.1
[M+H-H2O]+ 407.206980 195.0
[M+HCOO]- 469.207921 202.1
[M+CH3COO]- 483.223571 224.5
[M+Na-2H]- 445.184386 197.9
[M]+ 424.20917142 200.7
[M]- 424.21026858 200.7
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.