CID 21580417

Berkeleydione

Structural Information

Molecular Formula
C26H32O7
SMILES
CC1=C2CC(=O)OC(C2=CC[C@]3([C@H]1C[C@@]4(C(=C)[C@]3(C(=O)[C@@](C4=O)(C)O)C(=O)OC)C)C)(C)C
InChI
InChI=1S/C26H32O7/c1-13-15-11-18(27)33-22(3,4)16(15)9-10-24(6)17(13)12-23(5)14(2)26(24,21(30)32-8)20(29)25(7,31)19(23)28/h9,17,31H,2,10-12H2,1,3-8H3/t17-,23+,24-,25-,26-/m0/s1
InChIKey
RBGYOLFHIDJTOX-VMXKAMJHSA-N
Compound name
methyl (1R,2S,12S,14R,16S)-16-hydroxy-2,6,6,11,14,16-hexamethyl-18-methylidene-8,15,17-trioxo-7-oxatetracyclo[12.3.1.02,12.05,10]octadeca-4,10-diene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

13
Patents

456.2148 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.22208 191.5
[M+Na]+ 479.20402 201.1
[M-H]- 455.20752 196.3
[M+NH4]+ 474.24862 211.0
[M+K]+ 495.17796 200.6
[M+H-H2O]+ 439.21206 187.1
[M+HCOO]- 501.21300 196.9
[M+CH3COO]- 515.22865 236.8
[M+Na-2H]- 477.18947 196.1
[M]+ 456.21425 193.2
[M]- 456.21535 193.2
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.