CID 10435292

(1r,5r,7e,9r,12s,13e,17s)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione

Structural Information

Molecular Formula
C27H44O7
SMILES
CCCCC[C@@H]1C/C=C(/[C@H](C(C(=O)[C@H](/C=C(/C2C[C@@H](C[C@@](O2)(CC(=O)O1)O)O)\C)C)(C)C)O)\C
InChI
InChI=1S/C27H44O7/c1-7-8-9-10-21-12-11-17(2)24(30)26(5,6)25(31)19(4)13-18(3)22-14-20(28)15-27(32,34-22)16-23(29)33-21/h11,13,19-22,24,28,30,32H,7-10,12,14-16H2,1-6H3/b17-11+,18-13+/t19-,20-,21+,22?,24+,27+/m0/s1
InChIKey
GEJXYOJDTGLZJE-DDALQIJOSA-N
Compound name
(1R,5R,7E,9R,12S,13E,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.30872 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.31600 218.4
[M+Na]+ 503.29794 223.8
[M-H]- 479.30144 217.5
[M+NH4]+ 498.34254 225.4
[M+K]+ 519.27188 223.0
[M+H-H2O]+ 463.30598 217.8
[M+HCOO]- 525.30692 222.5
[M+CH3COO]- 539.32257 230.9
[M+Na-2H]- 501.28339 214.9
[M]+ 480.30817 217.2
[M]- 480.30927 217.2
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.