CID 11645621

(+)-8-hydroxy-5,5-dimethylpeltogynan

Structural Information

Molecular Formula
C18H18O6
SMILES
CC1(C2=CC(=C(C=C2[C@@H]3[C@@H](O1)CC4=C(C=C(C=C4O3)O)O)O)O)C
InChI
InChI=1S/C18H18O6/c1-18(2)11-7-14(22)13(21)5-9(11)17-16(24-18)6-10-12(20)3-8(19)4-15(10)23-17/h3-5,7,16-17,19-22H,6H2,1-2H3/t16-,17+/m0/s1
InChIKey
QEJAXMORBPLKCL-DLBZAZTESA-N
Compound name
(6aS,12aR)-5,5-dimethyl-7,12a-dihydro-6aH-isochromeno[4,3-b]chromene-2,3,8,10-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

330.11035 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.11763 174.4
[M+Na]+ 353.09957 184.1
[M-H]- 329.10307 177.7
[M+NH4]+ 348.14417 188.8
[M+K]+ 369.07351 182.0
[M+H-H2O]+ 313.10761 167.8
[M+HCOO]- 375.10855 183.6
[M+CH3COO]- 389.12420 184.5
[M+Na-2H]- 351.08502 180.5
[M]+ 330.10980 175.7
[M]- 330.11090 175.7
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.