CID 70699035

Pe-cer(d16:2(4e,6e)/22:0)

Structural Information

Molecular Formula
C40H79N2O6P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/C=C/CCCCCCCCC)O
InChI
InChI=1S/C40H79N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-40(44)42-38(37-48-49(45,46)47-36-35-41)39(43)33-31-29-27-25-23-14-12-10-8-6-4-2/h27,29,31,33,38-39,43H,3-26,28,30,32,34-37,41H2,1-2H3,(H,42,44)(H,45,46)/b29-27+,33-31+/t38-,39+/m0/s1
InChIKey
SRNQGTGKJRULPW-XHDQRSHVSA-N
Compound name
2-aminoethyl [(2S,3R,4E,6E)-2-(docosanoylamino)-3-hydroxyhexadeca-4,6-dienyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

714.56757 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.57485 274.9
[M+Na]+ 737.55679 278.6
[M-H]- 713.56029 266.1
[M+NH4]+ 732.60139 274.5
[M+K]+ 753.53073 279.5
[M+H-H2O]+ 697.56483 262.3
[M+HCOO]- 759.56577 271.2
[M+CH3COO]- 773.58142 286.8
[M+Na-2H]- 735.54224 253.3
[M]+ 714.56702 266.6
[M]- 714.56812 266.6
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.