CID 392455

Nsc692949

Structural Information

Molecular Formula
C21H22O4
SMILES
CC1=C(C2=C(C3=C(C=C2)O[C@](C=C3)(C)CCC=C(C)C)C(=O)C1=O)O
InChI
InChI=1S/C21H22O4/c1-12(2)6-5-10-21(4)11-9-14-16(25-21)8-7-15-17(14)20(24)19(23)13(3)18(15)22/h6-9,11,22H,5,10H2,1-4H3/t21-/m1/s1
InChIKey
MMTXDWTYMPBTOV-OAQYLSRUSA-N
Compound name
(3R)-7-hydroxy-3,8-dimethyl-3-(4-methylpent-3-enyl)benzo[f]chromene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.1518 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.15908 178.5
[M+Na]+ 361.14102 187.8
[M-H]- 337.14452 183.5
[M+NH4]+ 356.18562 194.9
[M+K]+ 377.11496 183.9
[M+H-H2O]+ 321.14906 171.9
[M+HCOO]- 383.15000 193.3
[M+CH3COO]- 397.16565 214.1
[M+Na-2H]- 359.12647 181.1
[M]+ 338.15125 181.6
[M]- 338.15235 181.6
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.