CID 172879871

Chebi:83939

Structural Information

Molecular Formula
C28H53O13P
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC=O)COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O
InChI
InChI=1S/C28H53O13P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(30)40-21(18-38-20-29)19-39-42(36,37)41-28-26(34)24(32)23(31)25(33)27(28)35/h20-21,23-28,31-35H,2-19H2,1H3,(H,36,37)/t21-,23?,24-,25+,26-,27-,28?/m1/s1
InChIKey
VFLBRPULVJDKNN-LYDDQOIHSA-N
Compound name
[(2R)-1-formyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.3224 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.32968 249.0
[M+Na]+ 651.31162 244.8
[M-H]- 627.31512 244.3
[M+NH4]+ 646.35622 246.7
[M+K]+ 667.28556 242.0
[M+H-H2O]+ 611.31966 236.0
[M+HCOO]- 673.32060 255.4
[M+CH3COO]- 687.33625 255.6
[M+Na-2H]- 649.29707 226.6
[M]+ 628.32185 243.6
[M]- 628.32295 243.6
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.