CID 44257518

5-methoxyvestitol

Structural Information

Molecular Formula
C17H18O5
SMILES
COC1=CC(=C(C=C1)C2CC3=C(C=C(C=C3OC)O)OC2)O
InChI
InChI=1S/C17H18O5/c1-20-12-3-4-13(15(19)8-12)10-5-14-16(21-2)6-11(18)7-17(14)22-9-10/h3-4,6-8,10,18-19H,5,9H2,1-2H3
InChIKey
IIGJRKXUKWYUHK-UHFFFAOYSA-N
Compound name
3-(2-hydroxy-4-methoxyphenyl)-5-methoxy-3,4-dihydro-2H-chromen-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

302.11542 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.12270 167.6
[M+Na]+ 325.10464 175.6
[M-H]- 301.10814 173.7
[M+NH4]+ 320.14924 181.4
[M+K]+ 341.07858 173.4
[M+H-H2O]+ 285.11268 160.0
[M+HCOO]- 347.11362 184.8
[M+CH3COO]- 361.12927 201.3
[M+Na-2H]- 323.09009 171.8
[M]+ 302.11487 169.8
[M]- 302.11597 169.8
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