CID 11725801

Sauchinone

Structural Information

Molecular Formula
C20H20O6
SMILES
C[C@@H]1C[C@@H]2[C@H]3[C@@H]([C@H]1C)C4=CC5=C(C=C4O[C@@]36C(=CC2=O)OCO6)OCO5
InChI
InChI=1S/C20H20O6/c1-9-3-11-13(21)5-17-20(25-8-24-17)19(11)18(10(9)2)12-4-15-16(23-7-22-15)6-14(12)26-20/h4-6,9-11,18-19H,3,7-8H2,1-2H3/t9-,10+,11+,18+,19+,20+/m1/s1
InChIKey
GMTJIWUFFXGFHH-WPAOEJHSSA-N
Compound name
(1S,12R,13S,14R,16R,23R)-13,14-dimethyl-2,6,8,20,22-pentaoxahexacyclo[10.10.1.01,19.03,11.05,9.016,23]tricosa-3,5(9),10,18-tetraen-17-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

54
References

158
Patents

356.12598 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.13326 175.0
[M+Na]+ 379.11520 183.2
[M-H]- 355.11870 185.3
[M+NH4]+ 374.15980 191.2
[M+K]+ 395.08914 184.3
[M+H-H2O]+ 339.12324 170.6
[M+HCOO]- 401.12418 182.1
[M+CH3COO]- 415.13983 186.0
[M+Na-2H]- 377.10065 178.1
[M]+ 356.12543 179.0
[M]- 356.12653 179.0
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.