CID 165415667

Sm(d16:1/18:3)

Structural Information

Molecular Formula
C39H74N2O6P
SMILES
CCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)O
InChI
InChI=1S/C39H73N2O6P/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/h8,10,14,16,19-20,30,32,37-38,42H,6-7,9,11-13,15,17-18,21-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/p+1/b10-8-,16-14-,20-19-,32-30+/t37-,38+/m0/s1
InChIKey
LURFQBLNGRJWTJ-APPRYKBGSA-O
Compound name
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

697.52844 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.53572 271.4
[M+Na]+ 720.51766 275.9
[M-H]- 696.52116 268.3
[M+NH4]+ 715.56226 275.6
[M+K]+ 736.49160 275.6
[M+H-H2O]+ 680.52570 254.4
[M+HCOO]- 742.52664 276.0
[M+CH3COO]- 756.54229 276.1
[M+Na-2H]- 718.50311 252.0
[M]+ 697.52789 264.5
[M]- 697.52899 264.5
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.