CID 5460037

L3l3xyp7mp

Structural Information

Molecular Formula
C18H32O16
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11+,12+,13-,14-,15+,16+,17-,18-/m0/s1
InChIKey
FZWBNHMXJMCXLU-BLAUPYHCSA-N
Compound name
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

25751
References

17552
Patents

504.16904 Da
Monoisotopic Mass

-7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.176316 209.8
[M+Na]+ 527.158258 208.2
[M-H]- 503.161764 204.4
[M+NH4]+ 522.202863 209.0
[M+K]+ 543.132198 207.5
[M+H-H2O]+ 487.166300 199.7
[M+HCOO]- 549.167241 211.5
[M+CH3COO]- 563.182891 230.5
[M+Na-2H]- 525.143706 233.5
[M]+ 504.16849142 210.7
[M]- 504.16958858 210.7
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.