CID 115300

Hemigossypol

Structural Information

Molecular Formula
C15H16O4
SMILES
CC1=CC2=C(C(=C1)O)C(=C(C(=C2C(C)C)O)O)C=O
InChI
InChI=1S/C15H16O4/c1-7(2)12-9-4-8(3)5-11(17)13(9)10(6-16)14(18)15(12)19/h4-7,17-19H,1-3H3
InChIKey
WWHRTLINNBKCGL-UHFFFAOYSA-N
Compound name
2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

55
Patents

260.10486 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.11214 156.5
[M+Na]+ 283.09408 166.6
[M-H]- 259.09758 158.4
[M+NH4]+ 278.13868 173.5
[M+K]+ 299.06802 162.6
[M+H-H2O]+ 243.10212 151.4
[M+HCOO]- 305.10306 174.3
[M+CH3COO]- 319.11871 195.3
[M+Na-2H]- 281.07953 158.1
[M]+ 260.10431 158.7
[M]- 260.10541 158.7
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.