CID 5321010

Oridonin

Structural Information

Molecular Formula
C20H28O6
SMILES
CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)O)C
InChI
InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16-,18+,19-,20+/m0/s1
InChIKey
SDHTXBWLVGWJFT-XKCURVIJSA-N
Compound name
(1S,2S,5S,8R,9S,10S,11R,15S,18R)-9,10,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

576
References

1485
Patents

364.1886 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.19588 180.5
[M+Na]+ 387.17782 186.0
[M-H]- 363.18132 177.2
[M+NH4]+ 382.22242 204.1
[M+K]+ 403.15176 181.0
[M+H-H2O]+ 347.18586 174.5
[M+HCOO]- 409.18680 176.6
[M+CH3COO]- 423.20245 186.9
[M+Na-2H]- 385.16327 185.7
[M]+ 364.18805 179.0
[M]- 364.18915 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

literature stripe

Patent stripe

patents stripe