CID 5351523

Symplocosin

Structural Information

Molecular Formula
C26H32O11
SMILES
COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)OC)O
InChI
InChI=1S/C26H32O11/c1-32-18-7-12(3-5-16(18)28)24-14-10-35-25(15(14)11-34-24)13-4-6-17(19(8-13)33-2)36-26-23(31)22(30)21(29)20(9-27)37-26/h3-8,14-15,20-31H,9-11H2,1-2H3
InChIKey
QLJNETOQFQXTLI-UHFFFAOYSA-N
Compound name
2-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

19
References

27
Patents

520.19446 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.20174 216.8
[M+Na]+ 543.18368 219.8
[M-H]- 519.18718 226.5
[M+NH4]+ 538.22828 219.7
[M+K]+ 559.15762 221.4
[M+H-H2O]+ 503.19172 211.2
[M+HCOO]- 565.19266 223.3
[M+CH3COO]- 579.20831 238.8
[M+Na-2H]- 541.16913 210.8
[M]+ 520.19391 220.1
[M]- 520.19501 220.1
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.