CID 134812341

Pecpc

Structural Information

Molecular Formula
C44H77NO10P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC1C(O1)/C=C/2\C(C=CC2=O)C/C=C\CCCCC
InChI
InChI=1S/C44H76NO10P/c1-6-8-10-12-14-15-16-17-18-19-20-22-24-28-43(47)51-35-38(36-53-56(49,50)52-33-32-45(3,4)5)54-44(48)29-25-27-41-42(55-41)34-39-37(30-31-40(39)46)26-23-21-13-11-9-7-2/h21,23,30-31,34,37-38,41-42H,6-20,22,24-29,32-33,35-36H2,1-5H3/p+1/b23-21-,39-34+/t37?,38-,41?,42?/m1/s1
InChIKey
QLDAKUMQNLOERP-MIURTRDYSA-O
Compound name
2-[[(2R)-3-hexadecanoyloxy-2-[4-[3-[(E)-[2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]methyl]oxiran-2-yl]butanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

153
Patents

810.5285 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.53578 285.2
[M+Na]+ 833.51772 293.7
[M-H]- 809.52122 284.5
[M+NH4]+ 828.56232 297.8
[M+K]+ 849.49166 291.5
[M+H-H2O]+ 793.52576 276.0
[M+HCOO]- 855.52670 302.2
[M+CH3COO]- 869.54235 291.8
[M+Na-2H]- 831.50317 267.4
[M]+ 810.52795 292.2
[M]- 810.52905 292.2
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.