CID 392457

Nsc692951

Structural Information

Molecular Formula
C21H24O5
SMILES
CC1=C(C2=C(C3=C(C=C2)O[C@](C=C3)(C)CCCC(C)(C)O)C(=O)C1=O)O
InChI
InChI=1S/C21H24O5/c1-12-17(22)14-6-7-15-13(16(14)19(24)18(12)23)8-11-21(4,26-15)10-5-9-20(2,3)25/h6-8,11,22,25H,5,9-10H2,1-4H3/t21-/m1/s1
InChIKey
ZOMBLKNPNIEUSA-OAQYLSRUSA-N
Compound name
(3R)-7-hydroxy-3-(4-hydroxy-4-methylpentyl)-3,8-dimethylbenzo[f]chromene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.16238 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.16966 183.8
[M+Na]+ 379.15160 192.8
[M-H]- 355.15510 187.5
[M+NH4]+ 374.19620 198.9
[M+K]+ 395.12554 189.6
[M+H-H2O]+ 339.15964 177.8
[M+HCOO]- 401.16058 196.5
[M+CH3COO]- 415.17623 215.0
[M+Na-2H]- 377.13705 188.6
[M]+ 356.16183 187.7
[M]- 356.16293 187.7
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

No patent data available for this compound.