CID 52931144

Sm(d16:1/18:1)

Structural Information

Molecular Formula
C39H78N2O6P
SMILES
CCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C39H77N2O6P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-39(43)40-37(36-47-48(44,45)46-35-34-41(3,4)5)38(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h19-20,30,32,37-38,42H,6-18,21-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/p+1/b20-19-,32-30+/t37-,38+/m0/s1
InChIKey
QQFVICUNTBNUKN-QQRIYSRRSA-O
Compound name
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

701.55975 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.56703 276.2
[M+Na]+ 724.54897 279.4
[M-H]- 700.55247 271.4
[M+NH4]+ 719.59357 279.6
[M+K]+ 740.52291 280.1
[M+H-H2O]+ 684.55701 258.9
[M+HCOO]- 746.55795 279.0
[M+CH3COO]- 760.57360 279.0
[M+Na-2H]- 722.53442 255.6
[M]+ 701.55920 269.6
[M]- 701.56030 269.6
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.