CID 102318033

(2r,3r,4s,5s,6r)-2-[(3r,27r)-3,27-dihydroxyoctacosoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Structural Information

Molecular Formula
C34H68O8
SMILES
C[C@H](CCCCCCCCCCCCCCCCCCCCCCC[C@H](CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O
InChI
InChI=1S/C34H68O8/c1-28(36)23-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-24-29(37)25-26-41-34-33(40)32(39)31(38)30(27-35)42-34/h28-40H,2-27H2,1H3/t28-,29-,30-,31-,32+,33-,34-/m1/s1
InChIKey
NFLSAIRBIHMTCP-XHGVOVHCSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[(3R,27R)-3,27-dihydroxyoctacosoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.4914 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.49868 255.9
[M+Na]+ 627.48062 255.1
[M-H]- 603.48412 243.6
[M+NH4]+ 622.52522 248.2
[M+K]+ 643.45456 255.1
[M+H-H2O]+ 587.48866 253.0
[M+HCOO]- 649.48960 260.9
[M+CH3COO]- 663.50525 255.2
[M+Na-2H]- 625.46607 235.0
[M]+ 604.49085 250.2
[M]- 604.49195 250.2
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.