CID 168354990

Orobanchol abc-rings

Structural Information

Molecular Formula
C14H18O4
SMILES
CC1(CCCC2=C1[C@H]3[C@@H]([C@H]2O)/C(=C\O)/C(=O)O3)C
InChI
InChI=1S/C14H18O4/c1-14(2)5-3-4-7-10(14)12-9(11(7)16)8(6-15)13(17)18-12/h6,9,11-12,15-16H,3-5H2,1-2H3/b8-6+/t9-,11+,12-/m1/s1
InChIKey
RRADQMRHCHUZBZ-BTRAOZKXSA-N
Compound name
(3E,3aR,4R,8bR)-4-hydroxy-3-(hydroxymethylidene)-8,8-dimethyl-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.12051 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.127786 155.6
[M+Na]+ 273.109728 164.5
[M-H]- 249.113234 159.3
[M+NH4]+ 268.154333 178.5
[M+K]+ 289.083668 160.9
[M+H-H2O]+ 233.117770 153.2
[M+HCOO]- 295.118711 170.8
[M+CH3COO]- 309.134361 189.9
[M+Na-2H]- 271.095176 156.7
[M]+ 250.11996142 154.2
[M]- 250.12105858 154.2
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

No patent data available for this compound.