CID 70699058

Pe-cer(d15:1(4e)/22:0(2oh))

Structural Information

Molecular Formula
C39H79N2O7P
SMILES
CCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/CCCCCCCCCC)O)O
InChI
InChI=1S/C39H79N2O7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-38(43)39(44)41-36(35-48-49(45,46)47-34-33-40)37(42)31-29-27-25-23-14-12-10-8-6-4-2/h29,31,36-38,42-43H,3-28,30,32-35,40H2,1-2H3,(H,41,44)(H,45,46)/b31-29+/t36-,37+,38?/m0/s1
InChIKey
TZNNTMYXUOOIGE-VTAPXIELSA-N
Compound name
2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(2-hydroxydocosanoylamino)pentadec-4-enyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

718.5625 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.56978 273.5
[M+Na]+ 741.55172 275.7
[M-H]- 717.55522 265.9
[M+NH4]+ 736.59632 272.8
[M+K]+ 757.52566 277.2
[M+H-H2O]+ 701.55976 260.4
[M+HCOO]- 763.56070 265.1
[M+CH3COO]- 777.57635 285.6
[M+Na-2H]- 739.53717 251.4
[M]+ 718.56195 264.9
[M]- 718.56305 264.9
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.