CID 163358892

Chebi:190691

Structural Information

Molecular Formula
C51H96NO17P
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)N)O)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C51H96NO17P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(54)64-36-38(66-41(55)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-65-70(62,63)69-50-48(61)46(59)45(58)47(60)49(50)68-51-42(52)44(57)43(56)39(35-53)67-51/h18,20,38-39,42-51,53,56-61H,3-17,19,21-37,52H2,1-2H3,(H,62,63)/b20-18-/t38-,39+,42+,43+,44+,45+,46+,47-,48+,49+,50+,51+/m0/s1
InChIKey
JVSBGAUKBXMXFL-XFQFKVIYSA-N
Compound name
[(2S)-3-[[(1R,2R,3S,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-amino-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

1025.6416 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1026.6489 318.0
[M+Na]+ 1048.6308 319.3
[M+NH4]+ 1043.6754 316.8
[M+K]+ 1064.6048 315.4
[M-H]- 1024.6343 312.5
[M+Na-2H]- 1046.6163 331.9
[M]+ 1025.6411 317.4
[M]- 1025.6421 317.4
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.