CID 91809076

82933-92-4

Structural Information

Molecular Formula
C39H74O8
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)OC)OC(=O)CCCCCCCCCCCCCCC)O)O
InChI
InChI=1S/C39H74O8/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-34(40)45-32-33-36(42)37(43)38(39(44-3)46-33)47-35(41)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h33,36-39,42-43H,4-32H2,1-3H3/t33-,36-,37+,38-,39?/m1/s1
InChIKey
YJYLJTYKHUPVKZ-UNSNODQFSA-N
Compound name
[(2R,3S,4S,5R)-5-hexadecanoyloxy-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

670.5384 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.54568 271.3
[M+Na]+ 693.52762 275.1
[M-H]- 669.53112 260.6
[M+NH4]+ 688.57222 273.5
[M+K]+ 709.50156 275.8
[M+H-H2O]+ 653.53566 272.9
[M+HCOO]- 715.53660 283.2
[M+CH3COO]- 729.55225 274.8
[M+Na-2H]- 691.51307 252.5
[M]+ 670.53785 270.7
[M]- 670.53895 270.7
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.