CID 9927355

(3as,4r,9br)-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol

Structural Information

Molecular Formula
C20H22O4
SMILES
COCC1=C2C(=CC(=C1)O)[C@@H]3CCC[C@@H]3[C@@H](O2)C4=CC=C(C=C4)O
InChI
InChI=1S/C20H22O4/c1-23-11-13-9-15(22)10-18-16-3-2-4-17(16)19(24-20(13)18)12-5-7-14(21)8-6-12/h5-10,16-17,19,21-22H,2-4,11H2,1H3/t16-,17+,19+/m1/s1
InChIKey
RHQLNMNKTIOREN-AOIWGVFYSA-N
Compound name
(3aS,4R,9bR)-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

326.1518 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.15908 175.4
[M+Na]+ 349.14102 182.4
[M-H]- 325.14452 181.9
[M+NH4]+ 344.18562 190.8
[M+K]+ 365.11496 178.3
[M+H-H2O]+ 309.14906 168.7
[M+HCOO]- 371.15000 190.4
[M+CH3COO]- 385.16565 185.8
[M+Na-2H]- 347.12647 177.1
[M]+ 326.15125 175.2
[M]- 326.15235 175.2
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