CID 443329

Deoxyloganin tetraacetate

Structural Information

Molecular Formula
C25H34O13
SMILES
C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C25H34O13/c1-11-7-8-16-17(23(30)31-6)9-33-24(19(11)16)38-25-22(36-15(5)29)21(35-14(4)28)20(34-13(3)27)18(37-25)10-32-12(2)26/h9,11,16,18-22,24-25H,7-8,10H2,1-6H3/t11-,16+,18+,19+,20+,21-,22+,24-,25-/m0/s1
InChIKey
YAAQITKFMRGHMP-JKYGLUIKSA-N
Compound name
methyl (1S,4aS,7S,7aR)-7-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

542.19995 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.20723 214.8
[M+Na]+ 565.18917 215.8
[M-H]- 541.19267 221.9
[M+NH4]+ 560.23377 219.3
[M+K]+ 581.16311 221.6
[M+H-H2O]+ 525.19721 209.0
[M+HCOO]- 587.19815 223.5
[M+CH3COO]- 601.21380 251.0
[M+Na-2H]- 563.17462 207.8
[M]+ 542.19940 224.9
[M]- 542.20050 224.9
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

patents stripe