CID 102318049

(2r,26r)-2,26-dihydroxy-28-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-4-one

Structural Information

Molecular Formula
C34H66O9
SMILES
C[C@H](CC(=O)CCCCCCCCCCCCCCCCCCCCC[C@H](CCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O
InChI
InChI=1S/C34H66O9/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/h27-28,30-37,39-41H,2-26H2,1H3/t27-,28-,30-,31-,32+,33-,34+/m1/s1
InChIKey
PATADSNGNXIWLE-JWKKMKLASA-N
Compound name
(2R,26R)-2,26-dihydroxy-28-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.4707 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.47798 254.6
[M+Na]+ 641.45992 254.3
[M-H]- 617.46342 245.0
[M+NH4]+ 636.50452 249.5
[M+K]+ 657.43386 254.4
[M+H-H2O]+ 601.46796 252.4
[M+HCOO]- 663.46890 258.0
[M+CH3COO]- 677.48455 257.7
[M+Na-2H]- 639.44537 234.5
[M]+ 618.47015 249.3
[M]- 618.47125 249.3
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.