CID 70699049

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

Structural Information

Molecular Formula
C32H63N2O7P
SMILES
CCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/C=C/CCCCCCC)O)O
InChI
InChI=1S/C32H63N2O7P/c1-3-5-7-9-11-13-14-15-17-19-21-23-25-31(36)32(37)34-29(28-41-42(38,39)40-27-26-33)30(35)24-22-20-18-16-12-10-8-6-4-2/h18,20,22,24,29-31,35-36H,3-17,19,21,23,25-28,33H2,1-2H3,(H,34,37)(H,38,39)/b20-18+,24-22+/t29-,30+,31?/m0/s1
InChIKey
QFGOCOOZMYHLCB-ZAMRVTROSA-N
Compound name
2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-(2-hydroxyhexadecanoylamino)tetradeca-4,6-dienyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.4373 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.44458 248.6
[M+Na]+ 641.42652 252.6
[M-H]- 617.43002 244.5
[M+NH4]+ 636.47112 248.3
[M+K]+ 657.40046 250.7
[M+H-H2O]+ 601.43456 236.3
[M+HCOO]- 663.43550 243.8
[M+CH3COO]- 677.45115 265.3
[M+Na-2H]- 639.41197 229.9
[M]+ 618.43675 239.3
[M]- 618.43785 239.3
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.