CID 494972

Nsc640155

Structural Information

Molecular Formula
C21H22O5
SMILES
CC1=CC2C(CC1)C(OC3=C2C(=O)C4=CC(=C(C(=C4C3=O)O)C)O)(C)C
InChI
InChI=1S/C21H22O5/c1-9-5-6-13-11(7-9)16-18(24)12-8-14(22)10(2)17(23)15(12)19(25)20(16)26-21(13,3)4/h7-8,11,13,22-23H,5-6H2,1-4H3
InChIKey
GTEXXGIEZVKSLH-UHFFFAOYSA-N
Compound name
8,10-dihydroxy-2,5,5,9-tetramethyl-3,4,4a,12b-tetrahydronaphtho[2,3-c]isochromene-7,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6635
Patents

354.14673 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.15401 181.2
[M+Na]+ 377.13595 191.6
[M-H]- 353.13945 186.2
[M+NH4]+ 372.18055 197.6
[M+K]+ 393.10989 187.9
[M+H-H2O]+ 337.14399 174.4
[M+HCOO]- 399.14493 191.8
[M+CH3COO]- 413.16058 217.8
[M+Na-2H]- 375.12140 183.7
[M]+ 354.14618 182.6
[M]- 354.14728 182.6
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.