CID 70699052

Pe-cer(d14:2(4e,6e)/20:1(11z)(2oh))

Structural Information

Molecular Formula
C36H69N2O7P
SMILES
CCCCCCCC/C=C\CCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/C=C/CCCCCCC)O)O
InChI
InChI=1S/C36H69N2O7P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-35(40)36(41)38-33(32-45-46(42,43)44-31-30-37)34(39)28-26-24-22-20-12-10-8-6-4-2/h15-16,22,24,26,28,33-35,39-40H,3-14,17-21,23,25,27,29-32,37H2,1-2H3,(H,38,41)(H,42,43)/b16-15-,24-22+,28-26+/t33-,34+,35?/m0/s1
InChIKey
UQRYHTKBRJVWPH-NLSSMQLASA-N
Compound name
2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-[[(Z)-2-hydroxyicos-11-enoyl]amino]tetradeca-4,6-dienyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

672.48425 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.49153 259.1
[M+Na]+ 695.47347 263.0
[M-H]- 671.47697 254.3
[M+NH4]+ 690.51807 259.0
[M+K]+ 711.44741 262.3
[M+H-H2O]+ 655.48151 246.4
[M+HCOO]- 717.48245 253.6
[M+CH3COO]- 731.49810 275.0
[M+Na-2H]- 693.45892 239.3
[M]+ 672.48370 249.8
[M]- 672.48480 249.8
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.