CID 70699033

Pe-cer(d16:2(4e,6e)/20:0)

Structural Information

Molecular Formula
C38H75N2O6P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/C=C/CCCCCCCCC)O
InChI
InChI=1S/C38H75N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-38(42)40-36(35-46-47(43,44)45-34-33-39)37(41)31-29-27-25-23-21-14-12-10-8-6-4-2/h25,27,29,31,36-37,41H,3-24,26,28,30,32-35,39H2,1-2H3,(H,40,42)(H,43,44)/b27-25+,31-29+/t36-,37+/m0/s1
InChIKey
GYRNLLQFLQFHDM-VWYVMTRLSA-N
Compound name
2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(icosanoylamino)hexadeca-4,6-dienyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

686.53625 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.54353 268.6
[M+Na]+ 709.52547 272.6
[M-H]- 685.52897 260.6
[M+NH4]+ 704.57007 268.2
[M+K]+ 725.49941 272.7
[M+H-H2O]+ 669.53351 256.2
[M+HCOO]- 731.53445 265.6
[M+CH3COO]- 745.55010 281.3
[M+Na-2H]- 707.51092 247.8
[M]+ 686.53570 260.1
[M]- 686.53680 260.1
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.