CID 476906

6-.beta.-hydroxykulactone

Structural Information

Molecular Formula
C30H44O4
SMILES
CC(=CCC[C@@H]1[C@@H]2[C@H](C[C@]3([C@]2(CCC4C3=C[C@H]([C@@H]5[C@@]4(CCC(=O)C5(C)C)C)O)C)C)OC1=O)C
InChI
InChI=1S/C30H44O4/c1-17(2)9-8-10-18-24-22(34-26(18)33)16-30(7)20-15-21(31)25-27(3,4)23(32)12-13-28(25,5)19(20)11-14-29(24,30)6/h9,15,18-19,21-22,24-25,31H,8,10-14,16H2,1-7H3/t18-,19?,21-,22+,24-,25+,28-,29+,30-/m1/s1
InChIKey
WBKKLEFJYBTBOA-ULYBYOSESA-N
Compound name
(2S,4S,7R,8S,9S,13R,18R,19R)-19-hydroxy-2,9,13,17,17-pentamethyl-7-(4-methylpent-3-enyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,16-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

468.32397 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.33125 213.8
[M+Na]+ 491.31319 220.5
[M-H]- 467.31669 217.9
[M+NH4]+ 486.35779 235.7
[M+K]+ 507.28713 213.6
[M+H-H2O]+ 451.32123 209.4
[M+HCOO]- 513.32217 216.7
[M+CH3COO]- 527.33782 239.8
[M+Na-2H]- 489.29864 209.1
[M]+ 468.32342 212.0
[M]- 468.32452 212.0
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.