CID 24779447

1-hexadecanyl-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphocholine

Structural Information

Molecular Formula
C44H85NO6P
SMILES
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OCCCCCCCCC1CCC2C(C1)C3C2C4C3CC4
InChI
InChI=1S/C44H84NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-17-20-23-31-48-35-38(36-51-52(46,47)50-33-30-45(2,3)4)49-32-24-21-18-16-19-22-25-37-26-27-41-42(34-37)44-40-29-28-39(40)43(41)44/h37-44H,5-36H2,1-4H3/p+1/t37?,38-,39?,40?,41?,42?,43?,44?/m1/s1
InChIKey
ZZTHOBKKUYXOMF-HAOFZDDBSA-O
Compound name
2-[[(2R)-3-hexadecoxy-2-[8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

754.61145 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.61873 282.0
[M+Na]+ 777.60067 283.8
[M-H]- 753.60417 273.5
[M+NH4]+ 772.64527 283.7
[M+K]+ 793.57461 283.8
[M+H-H2O]+ 737.60871 272.3
[M+HCOO]- 799.60965 297.5
[M+CH3COO]- 813.62530 290.9
[M+Na-2H]- 775.58612 268.0
[M]+ 754.61090 279.6
[M]- 754.61200 279.6
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.