CID 91819785

Thujaplicatin

Structural Information

Molecular Formula
C20H22O7
SMILES
COC1=CC(=CC(=C1O)O)C[C@@H]2[C@H](COC2=O)CC3=CC(=C(C=C3)O)OC
InChI
InChI=1S/C20H22O7/c1-25-17-8-11(3-4-15(17)21)5-13-10-27-20(24)14(13)6-12-7-16(22)19(23)18(9-12)26-2/h3-4,7-9,13-14,21-23H,5-6,10H2,1-2H3/t13-,14+/m0/s1
InChIKey
FMVYKFXTOXIOFV-UONOGXRCSA-N
Compound name
(3R,4R)-3-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

374.13657 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.143846 185.0
[M+Na]+ 397.125788 192.4
[M-H]- 373.129294 192.6
[M+NH4]+ 392.170393 195.9
[M+K]+ 413.099728 190.0
[M+H-H2O]+ 357.133830 177.8
[M+HCOO]- 419.134771 202.5
[M+CH3COO]- 433.150421 212.6
[M+Na-2H]- 395.111236 183.1
[M]+ 374.13602142 189.0
[M]- 374.13711858 189.0
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

No patent data available for this compound.