CID 171120111

Dracocephalumoid b

Structural Information

Molecular Formula
C20H22O5
SMILES
C[C@H]1CC2=C(C3=C(C(=C2O1)O)[C@]4(CCC(=C(C4=CC3=O)CO)C)C)O
InChI
InChI=1S/C20H22O5/c1-9-4-5-20(3)13(12(9)8-21)7-14(22)15-16(20)18(24)19-11(17(15)23)6-10(2)25-19/h7,10,21,23-24H,4-6,8H2,1-3H3/t10-,20-/m0/s1
InChIKey
IARNMDNESJEEGE-FVINQWEUSA-N
Compound name
(9S,11bS)-7,11-dihydroxy-4-(hydroxymethyl)-3,9,11b-trimethyl-1,2,8,9-tetrahydronaphtho[2,1-f][1]benzofuran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.14673 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.15401 178.9
[M+Na]+ 365.13595 189.2
[M-H]- 341.13945 182.8
[M+NH4]+ 360.18055 197.0
[M+K]+ 381.10989 184.7
[M+H-H2O]+ 325.14399 174.2
[M+HCOO]- 387.14493 190.6
[M+CH3COO]- 401.16058 189.6
[M+Na-2H]- 363.12140 180.6
[M]+ 342.14618 180.8
[M]- 342.14728 180.8
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.