CID 24779529

1-(8-[5]-ladderane-octanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphocholine

Structural Information

Molecular Formula
C48H81NO7P
SMILES
C[N+](C)(C)CCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCC1CC2C1C3C2C4C3C5C4CC5)OCCCCCCCCC6CCC7C(C6)C8C7C9C8CC9
InChI
InChI=1S/C48H80NO7P/c1-49(2,3)24-26-55-57(51,52)56-30-33(53-25-14-10-5-4-7-11-15-31-18-19-38-39(27-31)44-35-21-20-34(35)43(38)44)29-54-41(50)17-13-9-6-8-12-16-32-28-40-42(32)48-46-37-23-22-36(37)45(46)47(40)48/h31-40,42-48H,4-30H2,1-3H3/p+1/t31?,32?,33-,34?,35?,36?,37?,38?,39?,40?,42?,43?,44?,45?,46?,47?,48?/m1/s1
InChIKey
PLOWNUXARBGGGG-WUYFFSJJSA-O
Compound name
2-[hydroxy-[(2R)-3-[8-(4-pentacyclo[6.4.0.02,7.03,6.09,12]dodecanyl)octanoyloxy]-2-[8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

814.5751 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.58238 267.8
[M+Na]+ 837.56432 264.0
[M-H]- 813.56782 269.6
[M+NH4]+ 832.60892 259.7
[M+K]+ 853.53826 265.1
[M+H-H2O]+ 797.57236 256.9
[M+HCOO]- 859.57330 263.0
[M+CH3COO]- 873.58895 293.2
[M+Na-2H]- 835.54977 253.1
[M]+ 814.57455 275.0
[M]- 814.57565 275.0
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.