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]+ 379.211496 186.6
[M+Na]+ 401.193438 193.8
[M-H]- 377.196944 189.1
[M+NH4]+ 396.238043 203.9
[M+K]+ 417.167378 191.6
[M+H-H2O]+ 361.201480 180.7
[M+HCOO]- 423.202421 191.3
[M+CH3COO]- 437.218071 222.6
[M+Na-2H]- 399.178886 187.7
[M]+ 378.20367142 186.1
[M]- 378.20476858 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.