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
4
Annotation Hits

25770
References

22238
Patents

504.16904 Da
Monoisotopic Mass

-7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.17632 209.8
[M+Na]+ 527.15826 208.2
[M-H]- 503.16176 204.4
[M+NH4]+ 522.20286 209.0
[M+K]+ 543.13220 207.5
[M+H-H2O]+ 487.16630 199.7
[M+HCOO]- 549.16724 211.5
[M+CH3COO]- 563.18289 230.5
[M+Na-2H]- 525.14371 233.5
[M]+ 504.16849 210.7
[M]- 504.16959 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.