CID 392473

Nsc692969

Structural Information

Molecular Formula
C20H28O3
SMILES
C[C@@]12CC(=O)[C@H](C([C@H]1CC[C@]34[C@H]2C[C@H](CC3=O)C(=C)C4)(C)C)O
InChI
InChI=1S/C20H28O3/c1-11-9-20-6-5-14-18(2,3)17(23)13(21)10-19(14,4)15(20)7-12(11)8-16(20)22/h12,14-15,17,23H,1,5-10H2,2-4H3/t12-,14-,15+,17-,19-,20+/m1/s1
InChIKey
DSGJNNDCMDMSTM-KKVGBOLFSA-N
Compound name
(1S,4S,6S,9R,10S,12R)-6-hydroxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-7,14-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.20386 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.21114 173.6
[M+Na]+ 339.19308 178.7
[M-H]- 315.19658 171.4
[M+NH4]+ 334.23768 198.4
[M+K]+ 355.16702 172.7
[M+H-H2O]+ 299.20112 165.9
[M+HCOO]- 361.20206 174.9
[M+CH3COO]- 375.21771 181.0
[M+Na-2H]- 337.17853 178.8
[M]+ 316.20331 170.3
[M]- 316.20441 170.3
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.