CID 53481790

Sm(d18:0/22:3(10z,13z,16z))

Structural Information

Molecular Formula
C45H86N2O6P
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)O
InChI
InChI=1S/C45H85N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,36,38,43-44,48H,6-13,15,17-19,22,25-35,37,39-42H2,1-5H3,(H-,46,49,50,51)/p+1/b16-14-,21-20-,24-23-,38-36+/t43-,44+/m0/s1
InChIKey
YTQGMICAWXIKQI-OIMFMVRSSA-O
Compound name
2-[[(E,2S,3R)-2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

20
Patents

781.6224 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 782.62968 290.1
[M+Na]+ 804.61162 293.4
[M-H]- 780.61512 284.8
[M+NH4]+ 799.65622 294.1
[M+K]+ 820.58556 295.7
[M+H-H2O]+ 764.61966 272.4
[M+HCOO]- 826.62060 292.4
[M+CH3COO]- 840.63625 292.3
[M+Na-2H]- 802.59707 268.4
[M]+ 781.62185 283.6
[M]- 781.62295 283.6
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.