CID 44257150

Mesquitol-4beta-ol 3,8-dimethyl ether

Structural Information

Molecular Formula
C17H18O7
SMILES
CO[C@H]1[C@H](C2=C(C(=C(C=C2)O)OC)O[C@@H]1C3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C17H18O7/c1-22-16-11(19)6-4-9-13(21)17(23-2)14(24-15(9)16)8-3-5-10(18)12(20)7-8/h3-7,13-14,17-21H,1-2H3/t13-,14+,17-/m0/s1
InChIKey
SWCSSABAWPGWAQ-VBQJREDUSA-N
Compound name
(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,8-dimethoxy-3,4-dihydro-2H-chromene-4,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

334.10526 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.11254 174.1
[M+Na]+ 357.09448 182.4
[M-H]- 333.09798 178.2
[M+NH4]+ 352.13908 185.4
[M+K]+ 373.06842 180.5
[M+H-H2O]+ 317.10252 166.8
[M+HCOO]- 379.10346 188.4
[M+CH3COO]- 393.11911 204.6
[M+Na-2H]- 355.07993 176.4
[M]+ 334.10471 176.6
[M]- 334.10581 176.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe