CID 104455

Refchem:918201

Structural Information

Molecular Formula
C28H38O19
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@H]([C@H]([C@@H]([C@H](C=O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C28H38O19/c1-12(30)38-10-22-25(44-17(6)35)26(45-18(7)36)27(46-19(8)37)28(47-22)39-11-21(41-14(3)32)24(43-16(5)34)23(42-15(4)33)20(9-29)40-13(2)31/h9,20-28H,10-11H2,1-8H3/t20-,21+,22+,23+,24+,25+,26-,27+,28+/m0/s1
InChIKey
NGOPFJZOLWDVPH-KHVMGGNZSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxohexoxy]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

678.20074 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.208016 275.1
[M+Na]+ 701.189958 284.8
[M-H]- 677.193464 294.1
[M+NH4]+ 696.234563 306.2
[M+K]+ 717.163898 282.6
[M+H-H2O]+ 661.198000 286.0
[M+HCOO]- 723.198941 274.4
[M+CH3COO]- 737.214591 272.6
[M+Na-2H]- 699.175406 265.8
[M]+ 678.20019142 284.8
[M]- 678.20128858 284.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.