CID 70699073

Pe-cer(d16:2(4e,6e)/20:1(11z)(2oh))

Structural Information

Molecular Formula
C38H73N2O7P
SMILES
CCCCCCCCC/C=C/C=C/[C@H]([C@H](COP(=O)(O)OCCN)NC(=O)C(CCCCCCCC/C=C\CCCCCCCC)O)O
InChI
InChI=1S/C38H73N2O7P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-37(42)38(43)40-35(34-47-48(44,45)46-33-32-39)36(41)30-28-26-24-22-20-14-12-10-8-6-4-2/h16-17,24,26,28,30,35-37,41-42H,3-15,18-23,25,27,29,31-34,39H2,1-2H3,(H,40,43)(H,44,45)/b17-16-,26-24+,30-28+/t35-,36+,37?/m0/s1
InChIKey
FSAUQKYKNVDPQQ-VLURZCOVSA-N
Compound name
2-aminoethyl [(2S,3R,4E,6E)-3-hydroxy-2-[[(Z)-2-hydroxyicos-11-enoyl]amino]hexadeca-4,6-dienyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

700.51556 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.52284 265.4
[M+Na]+ 723.50478 269.0
[M-H]- 699.50828 259.8
[M+NH4]+ 718.54938 265.3
[M+K]+ 739.47872 269.1
[M+H-H2O]+ 683.51282 252.6
[M+HCOO]- 745.51376 259.1
[M+CH3COO]- 759.52941 280.5
[M+Na-2H]- 721.49023 244.8
[M]+ 700.51501 256.3
[M]- 700.51611 256.3
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.