CID 70698986

Pe-cer(d14:1/16:0)

Structural Information

Molecular Formula
C32H65N2O6P
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/CCCCCCCCC)O
InChI
InChI=1S/C32H65N2O6P/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-26-32(36)34-30(29-40-41(37,38)39-28-27-33)31(35)25-23-21-19-17-12-10-8-6-4-2/h23,25,30-31,35H,3-22,24,26-29,33H2,1-2H3,(H,34,36)(H,37,38)/b25-23+/t30-,31+/m0/s1
InChIKey
ZPMUPQGJMMLOQS-CCUZVOJQSA-N
Compound name
2-aminoethyl [(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxytetradec-4-enyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.458 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.46528 251.6
[M+Na]+ 627.44722 256.1
[M-H]- 603.45072 245.0
[M+NH4]+ 622.49182 251.0
[M+K]+ 643.42116 254.1
[M+H-H2O]+ 587.45526 239.7
[M+HCOO]- 649.45620 250.1
[M+CH3COO]- 663.47185 266.1
[M+Na-2H]- 625.43267 232.6
[M]+ 604.45745 243.1
[M]- 604.45855 243.1
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.