CID 171117765

Glc-12/10/10/10-gly

Structural Information

Molecular Formula
C50H91NO15
SMILES
CCCCCCCCC[C@H](CC(=O)O[C@H](CCCCCCC)CC(=O)O[C@H](CCCCCCC)CC(=O)O[C@H](CCCCCCC)CC(=O)NCC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C50H91NO15/c1-5-9-13-17-18-22-26-30-40(65-50-49(61)48(60)47(59)41(36-52)66-50)34-46(58)64-39(29-25-21-16-12-8-4)33-45(57)63-38(28-24-20-15-11-7-3)32-44(56)62-37(27-23-19-14-10-6-2)31-42(53)51-35-43(54)55/h37-41,47-50,52,59-61H,5-36H2,1-4H3,(H,51,53)(H,54,55)/t37-,38-,39-,40-,41-,47-,48+,49-,50-/m1/s1
InChIKey
INWJZOPLHQBREI-UOXKESHZSA-N
Compound name
2-[[(3R)-3-[(3R)-3-[(3R)-3-[(3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoyl]oxydecanoyl]oxydecanoyl]oxydecanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

945.63885 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 946.64613 319.4
[M+Na]+ 968.62807 320.4
[M-H]- 944.63157 321.2
[M+NH4]+ 963.67267 330.2
[M+K]+ 984.60201 326.9
[M+H-H2O]+ 928.63611 319.9
[M+HCOO]- 990.63705 304.3
[M+CH3COO]- 1004.6527 318.2
[M+Na-2H]- 966.61352 297.1
[M]+ 945.63830 320.7
[M]- 945.63940 320.7
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.