CID 25203650

Hemigossypolone-6-methyl ether

Structural Information

Molecular Formula
C16H18O5
SMILES
CC1CC(=O)C2=C(C(=C(C(=C2C1=O)C(C)C)OC)O)C=O
InChI
InChI=1S/C16H18O5/c1-7(2)11-13-12(10(18)5-8(3)14(13)19)9(6-17)15(20)16(11)21-4/h6-8,20H,5H2,1-4H3
InChIKey
NHXUWASKMTXOKF-UHFFFAOYSA-N
Compound name
2-hydroxy-3-methoxy-6-methyl-5,8-dioxo-4-propan-2-yl-6,7-dihydronaphthalene-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

290.11542 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.12270 160.7
[M+Na]+ 313.10464 170.5
[M-H]- 289.10814 164.8
[M+NH4]+ 308.14924 177.8
[M+K]+ 329.07858 167.8
[M+H-H2O]+ 273.11268 155.3
[M+HCOO]- 335.11362 178.8
[M+CH3COO]- 349.12927 205.8
[M+Na-2H]- 311.09009 160.7
[M]+ 290.11487 164.6
[M]- 290.11597 164.6
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.