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]+ 251.12779 155.6
[M+Na]+ 273.10973 164.5
[M-H]- 249.11323 159.3
[M+NH4]+ 268.15433 178.5
[M+K]+ 289.08367 160.9
[M+H-H2O]+ 233.11777 153.2
[M+HCOO]- 295.11871 170.8
[M+CH3COO]- 309.13436 189.9
[M+Na-2H]- 271.09518 156.7
[M]+ 250.11996 154.2
[M]- 250.12106 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.