CID 102318052

Chebi:131694

Structural Information

Molecular Formula
C38H74O9
SMILES
C[C@H](CC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC[C@H](CCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O
InChI
InChI=1S/C38H74O9/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/h31-32,34-41,43-45H,2-30H2,1H3/t31-,32-,34-,35-,36+,37-,38+/m1/s1
InChIKey
JDZCCUPQBXSRFJ-ROGCSJSBSA-N
Compound name
(2R,30R)-2,30-dihydroxy-32-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydotriacontan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

674.53326 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.54054 268.0
[M+Na]+ 697.52248 267.0
[M-H]- 673.52598 256.9
[M+NH4]+ 692.56708 262.8
[M+K]+ 713.49642 268.7
[M+H-H2O]+ 657.53052 265.4
[M+HCOO]- 719.53146 269.8
[M+CH3COO]- 733.54711 268.6
[M+Na-2H]- 695.50793 246.3
[M]+ 674.53271 262.8
[M]- 674.53381 262.8
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.