CID 70699063

Pe-cer(d16:1(4e)/18:0(2oh))

Structural Information

Molecular Formula
C36H73N2O7P
SMILES
CCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/CCCCCCCCCCC)O)O
InChI
InChI=1S/C36H73N2O7P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-35(40)36(41)38-33(32-45-46(42,43)44-31-30-37)34(39)28-26-24-22-20-18-14-12-10-8-6-4-2/h26,28,33-35,39-40H,3-25,27,29-32,37H2,1-2H3,(H,38,41)(H,42,43)/b28-26+/t33-,34+,35?/m0/s1
InChIKey
BPGMQVILHZTGAQ-KRMVEAALSA-N
Compound name
2-aminoethyl [(E,2S,3R)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)hexadec-4-enyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

676.51556 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.52284 264.0
[M+Na]+ 699.50478 266.7
[M-H]- 675.50828 257.6
[M+NH4]+ 694.54938 263.3
[M+K]+ 715.47872 267.0
[M+H-H2O]+ 659.51282 251.3
[M+HCOO]- 721.51376 256.8
[M+CH3COO]- 735.52941 277.5
[M+Na-2H]- 697.49023 243.1
[M]+ 676.51501 255.1
[M]- 676.51611 255.1
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.