CID 11284950

Calceolarioside e

Structural Information

Molecular Formula
C28H34O15
SMILES
C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)(CO)O
InChI
InChI=1S/C28H34O15/c29-11-20-23(42-21(35)6-3-14-1-4-16(31)18(33)9-14)24(43-27-25(37)28(38,12-30)13-40-27)22(36)26(41-20)39-8-7-15-2-5-17(32)19(34)10-15/h1-6,9-10,20,22-27,29-34,36-38H,7-8,11-13H2/b6-3+/t20-,22-,23-,24-,25+,26-,27+,28-/m1/s1
InChIKey
MOOYCEWTRITIQB-UIKPAZBQSA-N
Compound name
[(2R,3R,4R,5R,6R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.18976 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.197036 231.9
[M+Na]+ 633.178978 235.7
[M-H]- 609.182484 229.3
[M+NH4]+ 628.223583 233.3
[M+K]+ 649.152918 233.5
[M+H-H2O]+ 593.187020 220.1
[M+HCOO]- 655.187961 235.2
[M+CH3COO]- 669.203611 248.8
[M+Na-2H]- 631.164426 250.9
[M]+ 610.18921142 237.7
[M]- 610.19030858 237.7
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.