CID 102318039

(2r,3s,4s,5r,6s)-2-(hydroxymethyl)-6-[(3r,29s,31r)-3,29,31-trihydroxydotriacontoxy]oxane-3,4,5-triol

Structural Information

Molecular Formula
C38H76O9
SMILES
C[C@H](C[C@H](CCCCCCCCCCCCCCCCCCCCCCCCC[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/C38H76O9/c1-31(40)29-33(42)26-24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-25-32(41)27-28-46-38-37(45)36(44)35(43)34(30-39)47-38/h31-45H,2-30H2,1H3/t31-,32-,33+,34-,35-,36+,37-,38+/m1/s1
InChIKey
QJUZTIGXFRDBDT-YCNZGTHGSA-N
Compound name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(3R,29S,31R)-3,29,31-trihydroxydotriacontoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

676.54895 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.55623 270.4
[M+Na]+ 699.53817 267.9
[M-H]- 675.54167 258.2
[M+NH4]+ 694.58277 262.7
[M+K]+ 715.51211 270.0
[M+H-H2O]+ 659.54621 266.5
[M+HCOO]- 721.54715 269.6
[M+CH3COO]- 735.56280 267.1
[M+Na-2H]- 697.52362 247.4
[M]+ 676.54840 264.0
[M]- 676.54950 264.0
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.