CID 53481363

Sm(d18:0/22:1(13z))

Structural Information

Molecular Formula
C45H92N2O6P
SMILES
CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C45H91N2O6P/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/h20-21,43-44,48H,6-19,22-42H2,1-5H3,(H-,46,49,50,51)/p+1/b21-20-/t43-,44+/m0/s1
InChIKey
DLCISSOZWVGBGP-KUMHYYHTSA-O
Compound name
2-[[(2S,3R)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyoctadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

787.6693 Da
Monoisotopic Mass

15.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.67658 297.5
[M+Na]+ 810.65852 299.0
[M-H]- 786.66202 289.6
[M+NH4]+ 805.70312 300.5
[M+K]+ 826.63246 302.6
[M+H-H2O]+ 770.66656 279.6
[M+HCOO]- 832.66750 297.2
[M+CH3COO]- 846.68315 296.5
[M+Na-2H]- 808.64397 274.0
[M]+ 787.66875 291.5
[M]- 787.66985 291.5
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.