CID 134812345

P-lgd2-pc

Structural Information

Molecular Formula
C44H81NO11P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\CC(C=O)C(/C=C/C(CCCCC)O)C(=O)C
InChI
InChI=1S/C44H80NO11P/c1-7-9-11-12-13-14-15-16-17-18-19-20-25-29-43(49)53-36-41(37-55-57(51,52)54-34-33-45(4,5)6)56-44(50)30-26-22-21-24-27-39(35-46)42(38(3)47)32-31-40(48)28-23-10-8-2/h21,24,31-32,35,39-42,48H,7-20,22-23,25-30,33-34,36-37H2,1-6H3/p+1/b24-21-,32-31+/t39?,40?,41-,42?/m1/s1
InChIKey
CIZJGRKAYDGGIP-SVCIMYNVSA-O
Compound name
2-[[(2R)-2-[(5Z,10E)-9-acetyl-8-formyl-12-hydroxyheptadeca-5,10-dienoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

830.55475 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.56203 290.3
[M+Na]+ 853.54397 292.8
[M-H]- 829.54747 292.7
[M+NH4]+ 848.58857 305.6
[M+K]+ 869.51791 297.0
[M+H-H2O]+ 813.55201 277.0
[M+HCOO]- 875.55295 284.9
[M+CH3COO]- 889.56860 293.7
[M+Na-2H]- 851.52942 270.9
[M]+ 830.55420 291.2
[M]- 830.55530 291.2
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.