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]+ 291.122696 160.7
[M+Na]+ 313.104638 170.5
[M-H]- 289.108144 164.8
[M+NH4]+ 308.149243 177.8
[M+K]+ 329.078578 167.8
[M+H-H2O]+ 273.112680 155.3
[M+HCOO]- 335.113621 178.8
[M+CH3COO]- 349.129271 205.8
[M+Na-2H]- 311.090086 160.7
[M]+ 290.11487142 164.6
[M]- 290.11596858 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.