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

56
Patents

260.10486 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.112136 156.5
[M+Na]+ 283.094078 166.6
[M-H]- 259.097584 158.4
[M+NH4]+ 278.138683 173.5
[M+K]+ 299.068018 162.6
[M+H-H2O]+ 243.102120 151.4
[M+HCOO]- 305.103061 174.3
[M+CH3COO]- 319.118711 195.3
[M+Na-2H]- 281.079526 158.1
[M]+ 260.10431142 158.7
[M]- 260.10540858 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

literature stripe

Patent stripe

patents stripe