CID 134812348

Pkoha-pe

Structural Information

Molecular Formula
C28H50NO10P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC(=O)/C=C/C=O
InChI
InChI=1S/C28H50NO10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-27(32)36-23-26(24-38-40(34,35)37-22-20-29)39-28(33)19-18-25(31)16-15-21-30/h15-16,21,26H,2-14,17-20,22-24,29H2,1H3,(H,34,35)/b16-15+/t26-/m1/s1
InChIKey
UWNIXJPJEINFAM-ZSNJSTEGSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-4,7-dioxohept-5-enoyl]oxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

591.31726 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.32454 241.0
[M+Na]+ 614.30648 246.4
[M-H]- 590.30998 240.5
[M+NH4]+ 609.35108 249.3
[M+K]+ 630.28042 242.6
[M+H-H2O]+ 574.31452 233.1
[M+HCOO]- 636.31546 244.5
[M+CH3COO]- 650.33111 257.3
[M+Na-2H]- 612.29193 225.3
[M]+ 591.31671 237.9
[M]- 591.31781 237.9
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.