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 308.5
[M+Na]+ 1048.6308 308.7
[M-H]- 1024.6343 306.1
[M+NH4]+ 1043.6754 307.7
[M+K]+ 1064.6048 300.3
[M+H-H2O]+ 1008.6389 293.9
[M+HCOO]- 1070.6398 308.1
[M+CH3COO]- 1084.6555 330.4
[M+Na-2H]- 1046.6163 333.7
[M]+ 1025.6411 306.9
[M]- 1025.6421 306.9
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.