CID 11712351

Rubriflordilactone b

Structural Information

Molecular Formula
C28H30O6
SMILES
C[C@H]1[C@@H]2[C@@H](CC3=C2C=CC4=C3C=C[C@@H]5[C@]6(C4)[C@@H](CC(=O)O6)OC5(C)C)O[C@@H]1[C@@H]7C=C(C(=O)O7)C
InChI
InChI=1S/C28H30O6/c1-13-9-20(32-26(13)30)25-14(2)24-17-6-5-15-12-28-21(8-7-16(15)18(17)10-19(24)31-25)27(3,4)33-22(28)11-23(29)34-28/h5-9,14,19-22,24-25H,10-12H2,1-4H3/t14-,19+,20-,21-,22+,24-,25-,28+/m0/s1
InChIKey
JGSLSHOXBXVVTQ-NEUKEVNNSA-N
Compound name
(3R,7R,10S,16R,18S,19S,20S)-9,9,19-trimethyl-18-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,17-trioxahexacyclo[11.10.0.03,7.03,10.014,21.016,20]tricosa-1(13),11,14(21),22-tetraen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

5
Patents

462.20422 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.21150 207.2
[M+Na]+ 485.19344 216.3
[M-H]- 461.19694 223.4
[M+NH4]+ 480.23804 226.4
[M+K]+ 501.16738 212.9
[M+H-H2O]+ 445.20148 210.1
[M+HCOO]- 507.20242 217.7
[M+CH3COO]- 521.21807 217.5
[M+Na-2H]- 483.17889 199.7
[M]+ 462.20367 210.6
[M]- 462.20477 210.6
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

patents stripe