CID 10471963

Glaucocalyxin a

Structural Information

Molecular Formula
C20H28O4
SMILES
C[C@@]12CCC(=O)C([C@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)(C)C
InChI
InChI=1S/C20H28O4/c1-10-11-5-6-12-19(4)8-7-14(21)18(2,3)13(19)9-15(22)20(12,16(10)23)17(11)24/h11-13,15,17,22,24H,1,5-9H2,2-4H3/t11-,12-,13+,15+,17+,19-,20-/m0/s1
InChIKey
UCDVIBNDYLUWFP-MJTHGBBVSA-N
Compound name
(1R,2R,4S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

57
References

230
Patents

332.19876 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.20604 177.2
[M+Na]+ 355.18798 184.9
[M-H]- 331.19148 178.9
[M+NH4]+ 350.23258 201.1
[M+K]+ 371.16192 178.7
[M+H-H2O]+ 315.19602 173.3
[M+HCOO]- 377.19696 184.0
[M+CH3COO]- 391.21261 210.5
[M+Na-2H]- 353.17343 177.5
[M]+ 332.19821 172.3
[M]- 332.19931 172.3
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.