CID 443350

Deutzioside pentaacetate

Structural Information

Molecular Formula
C25H32O14
SMILES
CC1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@H]2O3)OC(=O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C25H32O14/c1-9-7-32-24(17-16(9)19(34-12(4)28)22-20(17)38-22)39-25-23(36-14(6)30)21(35-13(5)29)18(33-11(3)27)15(37-25)8-31-10(2)26/h7,15-25H,8H2,1-6H3/t15-,16-,17+,18-,19+,20-,21+,22+,23-,24+,25+/m1/s1
InChIKey
CZTGVICQDJFDKK-OIQLKJBESA-N
Compound name
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S,2R,4R,5S,6S,10S)-5-acetyloxy-7-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.1792 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.186476 216.0
[M+Na]+ 579.168418 220.4
[M-H]- 555.171924 225.4
[M+NH4]+ 574.213023 215.8
[M+K]+ 595.142358 224.2
[M+H-H2O]+ 539.176460 211.8
[M+HCOO]- 601.177401 222.4
[M+CH3COO]- 615.193051 255.6
[M+Na-2H]- 577.153866 211.4
[M]+ 556.17865142 232.5
[M]- 556.17974858 232.5
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.