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

5
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

literature stripe

Patent stripe

patents stripe