CID 139594407

Ns00061995

Structural Information

Molecular Formula
C68H126O15
SMILES
CCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)(COC(=O)CCCCCCCCCCCCC)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)CO)O)O)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C68H126O15/c1-5-9-13-17-21-25-29-33-37-41-45-49-58(70)77-54-57-64(80-60(72)51-47-43-39-35-31-27-23-19-15-11-7-3)66(81-61(73)52-48-44-40-36-32-28-24-20-16-12-8-4)68(82-57,83-65-63(75)62(74)56(53-69)79-67(65)76)55-78-59(71)50-46-42-38-34-30-26-22-18-14-10-6-2/h56-57,62-67,69,74-76H,5-55H2,1-4H3/t56-,57-,62-,63+,64-,65-,66+,67+,68+/m1/s1
InChIKey
NVUICLNZLJTLNO-FLVZTNKPSA-N
Compound name
[(2R,3R,4S,5S)-3,4-di(tetradecanoyloxy)-5-(tetradecanoyloxymethyl)-5-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxolan-2-yl]methyl tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1182.9097 Da
Monoisotopic Mass

22.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1183.916976 370.2
[M+Na]+ 1205.898918 370.5
[M-H]- 1181.902424 361.6
[M+NH4]+ 1200.943523 379.5
[M+K]+ 1221.872858 380.4
[M+H-H2O]+ 1165.906960 372.3
[M+HCOO]- 1227.907901 371.4
[M+CH3COO]- 1241.923551 354.0
[M+Na-2H]- 1203.884366 340.8
[M]+ 1182.90915142 377.9
[M]- 1182.91024858 377.9
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.