CID 57398142

Berkeleyone b

Structural Information

Molecular Formula
C26H34O7
SMILES
C[C@@]12CCC(=O)OC(C1=CC[C@]3([C@H]2C[C@@]4(C(=C)[C@]3(C(=O)[C@@](C4=O)(C)O)C(=O)OC)C)C)(C)C
InChI
InChI=1S/C26H34O7/c1-14-23(5)13-16-22(4)11-10-17(27)33-21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h9,16,31H,1,10-13H2,2-8H3/t16-,22+,23+,24-,25-,26-/m0/s1
InChIKey
IWYHWTWGKBGNTO-GSISZECUSA-N
Compound name
methyl (1R,2S,11S,12S,14R,16S)-16-hydroxy-2,6,6,11,14,16-hexamethyl-18-methylidene-8,15,17-trioxo-7-oxatetracyclo[12.3.1.02,12.05,11]octadec-4-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

458.23044 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.23772 190.2
[M+Na]+ 481.21966 199.4
[M-H]- 457.22316 194.5
[M+NH4]+ 476.26426 211.0
[M+K]+ 497.19360 198.3
[M+H-H2O]+ 441.22770 185.6
[M+HCOO]- 503.22864 194.3
[M+CH3COO]- 517.24429 235.7
[M+Na-2H]- 479.20511 195.8
[M]+ 458.22989 191.0
[M]- 458.23099 191.0
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.