CID 70699005

Pe-cer(d16:1/20:0)

Structural Information

Molecular Formula
C38H77N2O6P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/CCCCCCCCCCC)O
InChI
InChI=1S/C38H77N2O6P/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/h29,31,36-37,41H,3-28,30,32-35,39H2,1-2H3,(H,40,42)(H,43,44)/b31-29+/t36-,37+/m0/s1
InChIKey
RPWRXKXAEPYSGT-YPDYIYJKSA-N
Compound name
2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(icosanoylamino)hexadec-4-enyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.55194 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.55922 271.1
[M+Na]+ 711.54116 274.5
[M-H]- 687.54466 262.2
[M+NH4]+ 706.58576 270.3
[M+K]+ 727.51510 275.0
[M+H-H2O]+ 671.54920 258.5
[M+HCOO]- 733.55014 267.2
[M+CH3COO]- 747.56579 282.6
[M+Na-2H]- 709.52661 249.7
[M]+ 688.55139 262.8
[M]- 688.55249 262.8
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.