CID 134812332

P-isopge2-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\CC1C(C(CC1=O)O)/C=C/C(CCCCC)O
InChI
InChI=1S/C44H80NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-24-28-43(49)53-35-38(36-55-57(51,52)54-33-32-45(3,4)5)56-44(50)29-25-21-20-23-27-39-40(42(48)34-41(39)47)31-30-37(46)26-22-9-7-2/h20,23,30-31,37-40,42,46,48H,6-19,21-22,24-29,32-36H2,1-5H3/p+1/b23-20-,31-30+/t37?,38-,39?,40?,42?/m1/s1
InChIKey
RBCIEFVODSDAEH-ZRLPZGMBSA-O
Compound name
2-[[(2R)-3-hexadecanoyloxy-2-[(Z)-7-[3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

830.55475 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.56203 290.8
[M+Na]+ 853.54397 293.0
[M-H]- 829.54747 290.1
[M+NH4]+ 848.58857 299.9
[M+K]+ 869.51791 293.8
[M+H-H2O]+ 813.55201 275.5
[M+HCOO]- 875.55295 295.2
[M+CH3COO]- 889.56860 292.5
[M+Na-2H]- 851.52942 268.3
[M]+ 830.55420 289.0
[M]- 830.55530 289.0
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.