CID 11197931

(3as,4r,9br)-2,2-difluoro-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol

Structural Information

Molecular Formula
C18H16F2O3
SMILES
C1[C@H]2[C@@H](CC1(F)F)C3=C(C=CC(=C3)O)O[C@H]2C4=CC=C(C=C4)O
InChI
InChI=1S/C18H16F2O3/c19-18(20)8-14-13-7-12(22)5-6-16(13)23-17(15(14)9-18)10-1-3-11(21)4-2-10/h1-7,14-15,17,21-22H,8-9H2/t14-,15-,17-/m0/s1
InChIKey
QJSMFUTULGSHNQ-ZOBUZTSGSA-N
Compound name
(3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-8-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

18
Patents

318.10675 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.11403 170.7
[M+Na]+ 341.09597 180.2
[M-H]- 317.09947 175.2
[M+NH4]+ 336.14057 188.6
[M+K]+ 357.06991 174.9
[M+H-H2O]+ 301.10401 162.7
[M+HCOO]- 363.10495 184.1
[M+CH3COO]- 377.12060 181.4
[M+Na-2H]- 339.08142 173.1
[M]+ 318.10620 166.8
[M]- 318.10730 166.8
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