CID 102318034

(2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-[(3r,27s,29r)-3,27,29-trihydroxytriacontoxy]oxane-3,4,5-triol

Structural Information

Molecular Formula
C36H72O9
SMILES
C[C@H](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)O
InChI
InChI=1S/C36H72O9/c1-29(38)27-31(40)24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-30(39)25-26-44-36-35(43)34(42)33(41)32(28-37)45-36/h29-43H,2-28H2,1H3/t29-,30-,31+,32-,33-,34+,35-,36+/m1/s1
InChIKey
DHAXBTRAOIDWEZ-MVDWARBJSA-N
Compound name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,27S,29R)-3,27,29-trihydroxytriacontoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.51764 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.52492 263.8
[M+Na]+ 671.50686 261.6
[M-H]- 647.51036 252.3
[M+NH4]+ 666.55146 256.1
[M+K]+ 687.48080 262.9
[M+H-H2O]+ 631.51490 260.1
[M+HCOO]- 693.51584 263.8
[M+CH3COO]- 707.53149 261.8
[M+Na-2H]- 669.49231 241.6
[M]+ 648.51709 257.3
[M]- 648.51819 257.3
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.