CID 154572834

Tego care 450

Structural Information

Molecular Formula
C51H98O14
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OCC(COCC(COCC(COC(=O)CCCCCCCCCCCCCCCCC)O)O)O)O)O)O
InChI
InChI=1S/C51H98O14/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-46(55)62-39-43(53)37-60-35-42(52)36-61-38-44(54)40-64-51-50(59)49(58)48(57)45(65-51)41-63-47(56)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h42-45,48-54,57-59H,3-41H2,1-2H3/t42?,43?,44?,45-,48-,49+,50-,51+/m1/s1
InChIKey
FRGAIZLZPOROJH-BKIJVIAGSA-N
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-3-octadecanoyloxypropoxy)propoxy]propoxy]oxan-2-yl]methyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1237
Patents

934.6957 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.70298 324.2
[M+Na]+ 957.68492 320.0
[M-H]- 933.68842 314.9
[M+NH4]+ 952.72952 326.0
[M+K]+ 973.65886 327.0
[M+H-H2O]+ 917.69296 322.0
[M+HCOO]- 979.69390 316.3
[M+CH3COO]- 993.70955 310.7
[M+Na-2H]- 955.67037 297.1
[M]+ 934.69515 324.1
[M]- 934.69625 324.1
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

patents stripe