CID 92471152

Ns00071132

Structural Information

Molecular Formula
C15H22O14
SMILES
C[C@@]1(OC[C@@H]2[C@@H](O1)[C@@H]([C@@H]([C@@H](O2)O[C@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)O)O)O)O)O)O)C(=O)O
InChI
InChI=1S/C15H22O14/c1-15(14(23)24)25-2-3-8(29-15)5(17)7(19)13(26-3)28-9-4(16)6(18)12(22)27-10(9)11(20)21/h3-10,12-13,16-19,22H,2H2,1H3,(H,20,21)(H,23,24)/t3-,4-,5-,6-,7+,8-,9+,10+,12+,13+,15+/m1/s1
InChIKey
GZJXZKGVHLWBOW-NVXBJZQOSA-N
Compound name
(2S,4aR,6S,7S,8R,8aS)-6-[(2S,3S,4R,5R,6S)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.10095 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.10823 190.3
[M+Na]+ 449.09017 192.5
[M-H]- 425.09367 190.6
[M+NH4]+ 444.13477 192.5
[M+K]+ 465.06411 198.2
[M+H-H2O]+ 409.09821 184.7
[M+HCOO]- 471.09915 188.5
[M+CH3COO]- 485.11480 220.1
[M+Na-2H]- 447.07562 223.8
[M]+ 426.10040 200.2
[M]- 426.10150 200.2
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.