CID 90471782

Sunsoft 63c

Structural Information

Molecular Formula
C42H80O7
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H]([C@@H]1[C@@H]([C@H](CO1)O)O)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C42H80O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)47-36-38(42-41(46)37(43)35-48-42)49-40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-43,46H,3-36H2,1-2H3/t37-,38+,41+,42+/m0/s1
InChIKey
PZQBWGFCGIRLBB-NJYHNNHUSA-N
Compound name
[(2R)-2-[(2S,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-octadecanoyloxyethyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5618
Patents

696.5904 Da
Monoisotopic Mass

15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.59768 277.0
[M+Na]+ 719.57962 276.6
[M+NH4]+ 714.62422 276.2
[M+K]+ 735.55356 277.2
[M-H]- 695.58312 262.6
[M+Na-2H]- 717.56507 274.3
[M]+ 696.58985 273.1
[M]- 696.59095 273.1
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