CID 171120110

Dracocephalumoid a

Structural Information

Molecular Formula
C20H24O5
SMILES
C[C@H]1CC2=C(C3=C(C(=C2O1)O)[C@]4(CC[C@@](C(=C)[C@@H]4CC3=O)(C)O)C)O
InChI
InChI=1S/C20H24O5/c1-9-7-11-16(22)14-13(21)8-12-10(2)20(4,24)6-5-19(12,3)15(14)17(23)18(11)25-9/h9,12,22-24H,2,5-8H2,1,3-4H3/t9-,12-,19-,20+/m0/s1
InChIKey
LHBNSQXRORKARD-AZSZCMADSA-N
Compound name
(3R,4aR,9S,11bS)-3,7,11-trihydroxy-3,9,11b-trimethyl-4-methylidene-1,2,4a,5,8,9-hexahydronaphtho[2,1-f][1]benzofuran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.16238 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.16966 178.6
[M+Na]+ 367.15160 188.4
[M-H]- 343.15510 181.9
[M+NH4]+ 362.19620 198.4
[M+K]+ 383.12554 183.5
[M+H-H2O]+ 327.15964 174.6
[M+HCOO]- 389.16058 187.4
[M+CH3COO]- 403.17623 210.9
[M+Na-2H]- 365.13705 179.9
[M]+ 344.16183 177.4
[M]- 344.16293 177.4
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.