CID 70699004

Pe-cer(d16:1/19:0)

Structural Information

Molecular Formula
C37H75N2O6P
SMILES
CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/CCCCCCCCCCC)O
InChI
InChI=1S/C37H75N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-37(41)39-35(34-45-46(42,43)44-33-32-38)36(40)30-28-26-24-22-20-14-12-10-8-6-4-2/h28,30,35-36,40H,3-27,29,31-34,38H2,1-2H3,(H,39,41)(H,42,43)/b30-28+/t35-,36+/m0/s1
InChIKey
OQGGKXBXNFLRCO-PSALXKTOSA-N
Compound name
2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(nonadecanoylamino)hexadec-4-enyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

674.53625 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.54353 267.9
[M+Na]+ 697.52547 271.5
[M-H]- 673.52897 259.4
[M+NH4]+ 692.57007 267.2
[M+K]+ 713.49941 271.6
[M+H-H2O]+ 657.53351 255.5
[M+HCOO]- 719.53445 264.4
[M+CH3COO]- 733.55010 279.9
[M+Na-2H]- 695.51092 246.9
[M]+ 674.53570 259.5
[M]- 674.53680 259.5
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.