CID 10324383

Zosterin

Structural Information

Molecular Formula
C25H28O12
SMILES
CC(=O)OC1=CC(=C(C(=C1)OC(=O)C)C(=O)CCC2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C25H28O12/c1-12(27)34-16-9-18(35-13(2)28)21(17(30)8-5-14-3-6-15(29)7-4-14)19(10-16)36-25-24(33)23(32)22(31)20(11-26)37-25/h3-4,6-7,9-10,20,22-26,29,31-33H,5,8,11H2,1-2H3/t20-,22-,23+,24-,25-/m1/s1
InChIKey
HSNHVWVKOWDUAG-PRDVQWLOSA-N
Compound name
[3-acetyloxy-4-[3-(4-hydroxyphenyl)propanoyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

27
Patents

520.1581 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.16538 215.3
[M+Na]+ 543.14732 217.3
[M-H]- 519.15082 218.8
[M+NH4]+ 538.19192 215.7
[M+K]+ 559.12126 218.9
[M+H-H2O]+ 503.15536 205.6
[M+HCOO]- 565.15630 223.7
[M+CH3COO]- 579.17195 239.1
[M+Na-2H]- 541.13277 209.0
[M]+ 520.15755 219.4
[M]- 520.15865 219.4
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.