CID 70699076

Pe-cer(d16:2(4e,6e)/24:0(2oh))

Structural Information

Molecular Formula
C42H83N2O7P
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/C=C/CCCCCCCCC)O)O
InChI
InChI=1S/C42H83N2O7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-35-41(46)42(47)44-39(38-51-52(48,49)50-37-36-43)40(45)34-32-30-28-26-24-14-12-10-8-6-4-2/h28,30,32,34,39-41,45-46H,3-27,29,31,33,35-38,43H2,1-2H3,(H,44,47)(H,48,49)/b30-28+,34-32+/t39-,40+,41?/m0/s1
InChIKey
SDUIKFGFKKRTHA-SVHKIWPWSA-N
Compound name
2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxytetracosanoylamino)hexadeca-4,6-dienyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

758.5938 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.60108 280.2
[M+Na]+ 781.58302 282.5
[M-H]- 757.58652 272.3
[M+NH4]+ 776.62762 279.7
[M+K]+ 797.55696 284.8
[M+H-H2O]+ 741.59106 266.9
[M+HCOO]- 803.59200 271.6
[M+CH3COO]- 817.60765 292.4
[M+Na-2H]- 779.56847 257.6
[M]+ 758.59325 271.7
[M]- 758.59435 271.7
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.