CID 102318043

(27s,29r)-27,29-dihydroxy-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacontan-3-one

Structural Information

Molecular Formula
C36H70O9
SMILES
C[C@H](C[C@H](CCCCCCCCCCCCCCCCCCCCCCCC(=O)CCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O
InChI
InChI=1S/C36H70O9/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/h29,31-38,40-43H,2-28H2,1H3/t29-,31+,32-,33-,34+,35-,36+/m1/s1
InChIKey
BXSJJRMGKHORST-NLQNCNHRSA-N
Compound name
(27S,29R)-27,29-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacontan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.502 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.50928 261.3
[M+Na]+ 669.49122 260.7
[M-H]- 645.49472 251.0
[M+NH4]+ 664.53582 256.2
[M+K]+ 685.46516 261.6
[M+H-H2O]+ 629.49926 258.9
[M+HCOO]- 691.50020 263.9
[M+CH3COO]- 705.51585 263.2
[M+Na-2H]- 667.47667 240.4
[M]+ 646.50145 256.1
[M]- 646.50255 256.1
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.