CID 6475509

(3s,3as,4as,5s,8r,8as,9ar)-8-(2,4-dimethyl-oct-2-enoyloxy)-9a-hydroxy-3,4a-dimethyl-dodecahydro-naphtho[2,3-b]furan-5-carboxylic acid

Structural Information

Molecular Formula
C25H40O6
SMILES
CCCCC(C)/C=C(/C)\C(=O)O[C@@H]1CC[C@@H]([C@@]2([C@@H]1C[C@@]3([C@@H](C2)[C@@H](CO3)C)O)C)C(=O)O
InChI
InChI=1S/C25H40O6/c1-6-7-8-15(2)11-16(3)23(28)31-21-10-9-18(22(26)27)24(5)12-19-17(4)14-30-25(19,29)13-20(21)24/h11,15,17-21,29H,6-10,12-14H2,1-5H3,(H,26,27)/b16-11-/t15?,17-,18-,19+,20-,21-,24-,25-/m1/s1
InChIKey
QPSWVYBJANGZBF-UCFPYTRBSA-N
Compound name
(3S,3aS,4aS,5S,8R,8aS,9aR)-8-[(Z)-2,4-dimethyloct-2-enoyl]oxy-9a-hydroxy-3,4a-dimethyl-2,3,3a,4,5,6,7,8,8a,9-decahydrobenzo[f][1]benzofuran-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

436.2825 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.28978 208.0
[M+Na]+ 459.27172 209.2
[M-H]- 435.27522 208.3
[M+NH4]+ 454.31632 222.3
[M+K]+ 475.24566 207.1
[M+H-H2O]+ 419.27976 204.4
[M+HCOO]- 481.28070 211.9
[M+CH3COO]- 495.29635 228.6
[M+Na-2H]- 457.25717 202.2
[M]+ 436.28195 206.4
[M]- 436.28305 206.4
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.