CID 21596358

Cedrelone

Structural Information

Molecular Formula
C26H30O5
SMILES
C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)C(C4=C(C(=O)[C@]3([C@@]15[C@H](O5)C[C@H]2C6=COC=C6)C)O)(C)C)C
InChI
InChI=1S/C26H30O5/c1-22(2)17(27)7-9-23(3)16-6-10-24(4)15(14-8-11-30-13-14)12-18-26(24,31-18)25(16,5)21(29)19(28)20(22)23/h7-9,11,13,15-16,18,28H,6,10,12H2,1-5H3/t15-,16+,18+,23+,24-,25-,26+/m0/s1
InChIKey
OQMUOVSEPOBWMK-BWLMZZBKSA-N
Compound name
(1R,2R,4R,6S,7S,10R,11R)-6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-diene-14,18-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

93
Patents

422.20932 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.21660 190.6
[M+Na]+ 445.19854 202.9
[M-H]- 421.20204 201.6
[M+NH4]+ 440.24314 209.4
[M+K]+ 461.17248 201.3
[M+H-H2O]+ 405.20658 187.2
[M+HCOO]- 467.20752 197.5
[M+CH3COO]- 481.22317 201.2
[M+Na-2H]- 443.18399 193.7
[M]+ 422.20877 197.9
[M]- 422.20987 197.9
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.