CID 44630048

9046-40-6

Structural Information

Molecular Formula
C18H26O19
SMILES
[C@@H]1([C@@H]([C@H](O[C@H]([C@H]1O)O[C@H]2[C@@H]([C@@H]([C@@H](O[C@H]2C(=O)O)O[C@H]3[C@@H]([C@@H]([C@@H](O[C@H]3C(=O)O)O)O)O)O)O)C(=O)O)O)O
InChI
InChI=1S/C18H26O19/c19-1-2(20)10(13(26)27)36-17(6(1)24)35-9-4(22)7(25)18(37-12(9)15(30)31)34-8-3(21)5(23)16(32)33-11(8)14(28)29/h1-12,16-25,32H,(H,26,27)(H,28,29)(H,30,31)/t1-,2-,3+,4+,5-,6-,7-,8-,9-,10-,11+,12+,16+,17+,18+/m0/s1
InChIKey
LCLHHZYHLXDRQG-HNQCOSDPSA-N
Compound name
(2S,3S,4S,5S,6R)-6-[(2R,3S,4R,5S,6R)-2-carboxy-6-[(2R,3S,4R,5S,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

17271
References

86072
Patents

546.1068 Da
Monoisotopic Mass

-6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.11408 216.7
[M+Na]+ 569.09602 214.1
[M-H]- 545.09952 211.2
[M+NH4]+ 564.14062 215.7
[M+K]+ 585.06996 214.6
[M+H-H2O]+ 529.10406 210.2
[M+HCOO]- 591.10500 218.0
[M+CH3COO]- 605.12065 222.6
[M+Na-2H]- 567.08147 241.2
[M]+ 546.10625 215.2
[M]- 546.10735 215.2
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.