CID 101916310

(2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-[(3r,25s,27r)-3,25,27-trihydroxyoctacosoxy]oxane-3,4,5-triol

Structural Information

Molecular Formula
C34H68O9
SMILES
C[C@H](C[C@H](CCCCCCCCCCCCCCCCCCCCC[C@H](CCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O
InChI
InChI=1S/C34H68O9/c1-27(36)25-29(38)22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-28(37)23-24-42-34-33(41)32(40)31(39)30(26-35)43-34/h27-41H,2-26H2,1H3/t27-,28-,29+,30-,31-,32+,33-,34+/m1/s1
InChIKey
YTSUVFCOVQACBU-QZKCOOTNSA-N
Compound name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,25S,27R)-3,25,27-trihydroxyoctacosoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.4863 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.49358 257.1
[M+Na]+ 643.47552 255.2
[M-H]- 619.47902 246.4
[M+NH4]+ 638.52012 249.4
[M+K]+ 659.44946 255.8
[M+H-H2O]+ 603.48356 253.6
[M+HCOO]- 665.48450 257.9
[M+CH3COO]- 679.50015 256.3
[M+Na-2H]- 641.46097 235.7
[M]+ 620.48575 250.6
[M]- 620.48685 250.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.