CID 134812285

Pkoha-pc

Structural Information

Molecular Formula
C31H57NO10P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC(=O)/C=C/C=O
InChI
InChI=1S/C31H56NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-30(35)39-26-29(42-31(36)22-21-28(34)19-18-24-33)27-41-43(37,38)40-25-23-32(2,3)4/h18-19,24,29H,5-17,20-23,25-27H2,1-4H3/p+1/b19-18+/t29-/m1/s1
InChIKey
ZGGBXYQJLGJOMR-NOVDBHPTSA-O
Compound name
2-[[(2R)-2-[(E)-4,7-dioxohept-5-enoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.372 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.37928 251.1
[M+Na]+ 657.36122 255.5
[M-H]- 633.36472 253.1
[M+NH4]+ 652.40582 263.3
[M+K]+ 673.33516 253.2
[M+H-H2O]+ 617.36926 238.4
[M+HCOO]- 679.37020 259.3
[M+CH3COO]- 693.38585 259.9
[M+Na-2H]- 655.34667 235.4
[M]+ 634.37145 250.1
[M]- 634.37255 250.1
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.