CID 172879983

Chebi:233165

Structural Information

Molecular Formula
C33H60NO18P
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)OC[C@@H](COC=O)OC=O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O)O)O
InChI
InChI=1S/C33H60NO18P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(38)50-30-28(42)27(41)29(43)31(51-33-24(34)26(40)25(39)22(16-35)49-33)32(30)52-53(44,45)48-18-21(47-20-37)17-46-19-36/h19-22,24-33,35,39-43H,2-18,34H2,1H3,(H,44,45)/t21-,22-,24-,25-,26-,27-,28-,29+,30-,31-,32-,33-/m1/s1
InChIKey
KNSBMIANMAXTJW-MODRPZAJSA-N
Compound name
[(1R,2S,3R,4S,5S,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2R)-2,3-diformyloxypropoxy]-hydroxyphosphoryl]oxy-4,5,6-trihydroxycyclohexyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

789.3548 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.36208 259.7
[M+Na]+ 812.34402 259.5
[M-H]- 788.34752 256.3
[M+NH4]+ 807.38862 258.7
[M+K]+ 828.31796 253.4
[M+H-H2O]+ 772.35206 247.0
[M+HCOO]- 834.35300 260.3
[M+CH3COO]- 848.36865 290.1
[M+Na-2H]- 810.32947 282.2
[M]+ 789.35425 254.8
[M]- 789.35535 254.8
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.