CID 70699012

Pe-cer(d14:2(4e,6e)/16:0)

Structural Information

Molecular Formula
C32H63N2O6P
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/C=C/CCCCCCC)O
InChI
InChI=1S/C32H63N2O6P/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/h19,21,23,25,30-31,35H,3-18,20,22,24,26-29,33H2,1-2H3,(H,34,36)(H,37,38)/b21-19+,25-23+/t30-,31+/m0/s1
InChIKey
BIILKPXCGAIUCO-NXSGTHGASA-N
Compound name
2-aminoethyl [(2S,3R,4E,6E)-2-(hexadecanoylamino)-3-hydroxytetradeca-4,6-dienyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.4424 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.44968 249.2
[M+Na]+ 625.43162 254.3
[M-H]- 601.43512 243.4
[M+NH4]+ 620.47622 248.9
[M+K]+ 641.40556 251.8
[M+H-H2O]+ 585.43966 237.3
[M+HCOO]- 647.44060 248.5
[M+CH3COO]- 661.45625 264.7
[M+Na-2H]- 623.41707 230.8
[M]+ 602.44185 240.5
[M]- 602.44295 240.5
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.