CID 70698988

Pe-cer(d14:1/19:0)

Structural Information

Molecular Formula
C35H71N2O6P
SMILES
CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/CCCCCCCCC)O
InChI
InChI=1S/C35H71N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-35(39)37-33(32-43-44(40,41)42-31-30-36)34(38)28-26-24-22-20-12-10-8-6-4-2/h26,28,33-34,38H,3-25,27,29-32,36H2,1-2H3,(H,37,39)(H,40,41)/b28-26+/t33-,34+/m0/s1
InChIKey
AMSUWGXIQZHKLV-FEBLJDHQSA-N
Compound name
2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(nonadecanoylamino)tetradec-4-enyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.505 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.51228 261.4
[M+Na]+ 669.49422 265.4
[M-H]- 645.49772 253.7
[M+NH4]+ 664.53882 260.7
[M+K]+ 685.46816 264.7
[M+H-H2O]+ 629.50226 249.2
[M+HCOO]- 691.50320 258.7
[M+CH3COO]- 705.51885 274.4
[M+Na-2H]- 667.47967 241.2
[M]+ 646.50445 253.0
[M]- 646.50555 253.0
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.