CID 5273567

Calceolarioside b

Structural Information

Molecular Formula
C23H26O11
SMILES
C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O)O
InChI
InChI=1S/C23H26O11/c24-14-4-1-12(9-16(14)26)3-6-19(28)33-11-18-20(29)21(30)22(31)23(34-18)32-8-7-13-2-5-15(25)17(27)10-13/h1-6,9-10,18,20-27,29-31H,7-8,11H2/b6-3+/t18-,20-,21+,22-,23-/m1/s1
InChIKey
LFKQVVDFNHDYNK-FOXCETOMSA-N
Compound name
[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

40
Patents

478.14752 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.15480 208.3
[M+Na]+ 501.13674 211.1
[M-H]- 477.14024 209.5
[M+NH4]+ 496.18134 209.5
[M+K]+ 517.11068 209.6
[M+H-H2O]+ 461.14478 199.0
[M+HCOO]- 523.14572 216.0
[M+CH3COO]- 537.16137 226.0
[M+Na-2H]- 499.12219 203.7
[M]+ 478.14697 208.7
[M]- 478.14807 208.7
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.