CID 70699006

Pe-cer(d16:1/21:0)

Structural Information

Molecular Formula
C39H79N2O6P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/CCCCCCCCCCC)O
InChI
InChI=1S/C39H79N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-39(43)41-37(36-47-48(44,45)46-35-34-40)38(42)32-30-28-26-24-22-14-12-10-8-6-4-2/h30,32,37-38,42H,3-29,31,33-36,40H2,1-2H3,(H,41,43)(H,44,45)/b32-30+/t37-,38+/m0/s1
InChIKey
MQVMZFUXVSTHHM-GWQJGLRPSA-N
Compound name
2-aminoethyl [(E,2S,3R)-2-(henicosanoylamino)-3-hydroxyhexadec-4-enyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

702.56757 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.57485 274.2
[M+Na]+ 725.55679 277.5
[M-H]- 701.56029 265.0
[M+NH4]+ 720.60139 273.5
[M+K]+ 741.53073 278.5
[M+H-H2O]+ 685.56483 261.6
[M+HCOO]- 747.56577 270.0
[M+CH3COO]- 761.58142 285.3
[M+Na-2H]- 723.54224 252.5
[M]+ 702.56702 266.0
[M]- 702.56812 266.0
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.