CID 443347

11-hydroxyiridodial glucoside pentaacetate

Structural Information

Molecular Formula
C26H36O13
SMILES
C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2COC(=O)C)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/C26H36O13/c1-12-7-8-19-18(9-32-13(2)27)10-34-25(21(12)19)39-26-24(37-17(6)31)23(36-16(5)30)22(35-15(4)29)20(38-26)11-33-14(3)28/h10,12,19-26H,7-9,11H2,1-6H3/t12-,19+,20+,21+,22+,23-,24+,25-,26-/m0/s1
InChIKey
LMOCIFYNGJTLCQ-NALAVQKMSA-N
Compound name
[(2R,3R,4S,5R,6S)-6-[[(1S,4aS,7S,7aR)-4-(acetyloxymethyl)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.2156 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.22288 219.3
[M+Na]+ 579.20482 219.9
[M-H]- 555.20832 226.3
[M+NH4]+ 574.24942 223.3
[M+K]+ 595.17876 225.5
[M+H-H2O]+ 539.21286 213.5
[M+HCOO]- 601.21380 227.7
[M+CH3COO]- 615.22945 253.7
[M+Na-2H]- 577.19027 211.8
[M]+ 556.21505 229.8
[M]- 556.21615 229.8
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.