CID 24779449

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

Structural Information

Molecular Formula
C42H81NO6P
SMILES
CCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OCCCCCCCCC1CCC2C(C1)C3C2C4C3CC4
InChI
InChI=1S/C42H80NO6P/c1-5-6-7-8-9-10-11-12-13-15-18-21-29-46-33-36(34-49-50(44,45)48-31-28-43(2,3)4)47-30-22-19-16-14-17-20-23-35-24-25-39-40(32-35)42-38-27-26-37(38)41(39)42/h35-42H,5-34H2,1-4H3/p+1/t35?,36-,37?,38?,39?,40?,41?,42?/m1/s1
InChIKey
MUSFKPDYXFFNIK-WVFZDJPZSA-O
Compound name
2-[hydroxy-[(2R)-2-[8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octoxy]-3-tetradecoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

726.58014 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.58742 277.2
[M+Na]+ 749.56936 279.3
[M-H]- 725.57286 269.2
[M+NH4]+ 744.61396 278.9
[M+K]+ 765.54330 278.6
[M+H-H2O]+ 709.57740 267.6
[M+HCOO]- 771.57834 293.2
[M+CH3COO]- 785.59399 286.9
[M+Na-2H]- 747.55481 263.8
[M]+ 726.57959 274.7
[M]- 726.58069 274.7
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.