CID 442510

Cleomiscosin a

Structural Information

Molecular Formula
C20H18O8
SMILES
COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO)O
InChI
InChI=1S/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-20-18-11(4-6-16(23)27-18)8-14(25-2)19(20)28-17/h3-8,15,17,21-22H,9H2,1-2H3/t15-,17-/m1/s1
InChIKey
OCBGWPJNUZMLCA-NVXWUHKLSA-N
Compound name
(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

22
References

21
Patents

386.10016 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.10744 188.0
[M+Na]+ 409.08938 197.4
[M-H]- 385.09288 196.8
[M+NH4]+ 404.13398 196.4
[M+K]+ 425.06332 198.2
[M+H-H2O]+ 369.09742 178.8
[M+HCOO]- 431.09836 202.1
[M+CH3COO]- 445.11401 218.7
[M+Na-2H]- 407.07483 193.4
[M]+ 386.09961 195.6
[M]- 386.10071 195.6
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

No patent data available for this compound.