CID 494573

11-dihydro-12-norneoquassin

Structural Information

Molecular Formula
C21H30O6
SMILES
CC1C=C(C(=O)C2(C1CC3C4(C2C(C(=O)C(C4CC(O3)O)C)O)C)C)OC
InChI
InChI=1S/C21H30O6/c1-9-6-13(26-5)19(25)21(4)11(9)7-14-20(3)12(8-15(22)27-14)10(2)16(23)17(24)18(20)21/h6,9-12,14-15,17-18,22,24H,7-8H2,1-5H3
InChIKey
ZXEXAUWPQPJYJZ-UHFFFAOYSA-N
Compound name
11,16-dihydroxy-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,15-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.20422 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.21150 186.6
[M+Na]+ 401.19344 193.8
[M-H]- 377.19694 189.1
[M+NH4]+ 396.23804 203.9
[M+K]+ 417.16738 191.6
[M+H-H2O]+ 361.20148 180.7
[M+HCOO]- 423.20242 191.3
[M+CH3COO]- 437.21807 222.6
[M+Na-2H]- 399.17889 187.7
[M]+ 378.20367 186.1
[M]- 378.20477 186.1
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.