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]+ 557.18648 216.0
[M+Na]+ 579.16842 220.4
[M-H]- 555.17192 225.4
[M+NH4]+ 574.21302 215.8
[M+K]+ 595.14236 224.2
[M+H-H2O]+ 539.17646 211.8
[M+HCOO]- 601.17740 222.4
[M+CH3COO]- 615.19305 255.6
[M+Na-2H]- 577.15387 211.4
[M]+ 556.17865 232.5
[M]- 556.17975 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.