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]+ 481.315996 218.4
[M+Na]+ 503.297938 223.8
[M-H]- 479.301444 217.5
[M+NH4]+ 498.342543 225.4
[M+K]+ 519.271878 223.0
[M+H-H2O]+ 463.305980 217.8
[M+HCOO]- 525.306921 222.5
[M+CH3COO]- 539.322571 230.9
[M+Na-2H]- 501.283386 214.9
[M]+ 480.30817142 217.2
[M]- 480.30926858 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.