CID 16750074

(3as,4r,9br)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-9-ol

Structural Information

Molecular Formula
C18H18O3
SMILES
C1C[C@H]2[C@@H](C1)C3=C(C=CC=C3O[C@H]2C4=CC=C(C=C4)O)O
InChI
InChI=1S/C18H18O3/c19-12-9-7-11(8-10-12)18-14-4-1-3-13(14)17-15(20)5-2-6-16(17)21-18/h2,5-10,13-14,18-20H,1,3-4H2/t13-,14+,18+/m1/s1
InChIKey
FSYFYSFYUHBIHE-GLJUWKHASA-N
Compound name
(3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

282.12558 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.13286 162.8
[M+Na]+ 305.11480 170.0
[M-H]- 281.11830 169.3
[M+NH4]+ 300.15940 179.9
[M+K]+ 321.08874 165.6
[M+H-H2O]+ 265.12284 156.4
[M+HCOO]- 327.12378 178.4
[M+CH3COO]- 341.13943 174.0
[M+Na-2H]- 303.10025 166.1
[M]+ 282.12503 160.1
[M]- 282.12613 160.1
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