CID 14394130

(1s,2r,5r,6r,9r,10r,13s,15s)-6,10-dimethyl-5-[(2r)-6-methyl-5-methylideneheptan-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol

Structural Information

Molecular Formula
C28H44O3
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C
InChI
InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h15-16,18,20-24,29H,3,7-14,17H2,1-2,4-6H3/t20-,21+,22-,23-,24-,25-,26-,27-,28+/m1/s1
InChIKey
XGUKSASAYIQRBB-WBIZBJRUSA-N
Compound name
(1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methyl-5-methylideneheptan-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.32904 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.33632 204.1
[M+Na]+ 451.31826 204.1
[M-H]- 427.32176 203.3
[M+NH4]+ 446.36286 224.3
[M+K]+ 467.29220 200.4
[M+H-H2O]+ 411.32630 194.6
[M+HCOO]- 473.32724 198.9
[M+CH3COO]- 487.34289 208.1
[M+Na-2H]- 449.30371 203.7
[M]+ 428.32849 201.6
[M]- 428.32959 201.6
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.