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]+ 339.159076 178.5
[M+Na]+ 361.141018 187.8
[M-H]- 337.144524 183.5
[M+NH4]+ 356.185623 194.9
[M+K]+ 377.114958 183.9
[M+H-H2O]+ 321.149060 171.9
[M+HCOO]- 383.150001 193.3
[M+CH3COO]- 397.165651 214.1
[M+Na-2H]- 359.126466 181.1
[M]+ 338.15125142 181.6
[M]- 338.15234858 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

literature stripe

Patent stripe

No patent data available for this compound.