CID 163358902

Chebi:190690

Structural Information

Molecular Formula
C53H98NO18P
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C53H98NO18P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-42(57)67-37-40(69-43(58)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)38-68-73(65,66)72-52-50(64)48(62)47(61)49(63)51(52)71-53-44(54-39(3)56)46(60)45(59)41(36-55)70-53/h19,21,40-41,44-53,55,59-64H,4-18,20,22-38H2,1-3H3,(H,54,56)(H,65,66)/b21-19-/t40-,41+,44+,45+,46+,47+,48+,49-,50+,51+,52+,53+/m0/s1
InChIKey
USJMLBSSFFVDQB-CUEYEZCSSA-N
Compound name
[(2S)-3-[[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1067.6521 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1068.6594 325.2
[M+Na]+ 1090.6413 326.8
[M+NH4]+ 1085.6859 326.0
[M+K]+ 1106.6153 322.7
[M-H]- 1066.6448 320.3
[M+Na-2H]- 1088.6268 340.3
[M]+ 1067.6516 325.1
[M]- 1067.6526 325.1
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.