CID 131750912

Castavinol

Structural Information

Molecular Formula
C26H30O13
SMILES
CC(=O)C1(C2C(C(O1)(OC3=CC(=CC(=C23)O)O)C4=CC(=C(C=C4)O)OC)OC5C(C(C(C(O5)CO)O)O)O)C
InChI
InChI=1S/C26H30O13/c1-10(28)25(2)19-18-14(31)7-12(29)8-16(18)38-26(39-25,11-4-5-13(30)15(6-11)35-3)23(19)37-24-22(34)21(33)20(32)17(9-27)36-24/h4-8,17,19-24,27,29-34H,9H2,1-3H3
InChIKey
JRJMBDKZBKOKEW-UHFFFAOYSA-N
Compound name
1-[3,5-dihydroxy-9-(4-hydroxy-3-methoxyphenyl)-11-methyl-12-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.16864 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.17592 221.9
[M+Na]+ 573.15786 221.9
[M+NH4]+ 568.20246 221.2
[M+K]+ 589.13180 227.4
[M-H]- 549.16136 214.6
[M+Na-2H]- 571.14331 235.2
[M]+ 550.16809 219.1
[M]- 550.16919 219.1
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.