CID 24779445

1-(6-[3]-ladderane-hexanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphocholine

Structural Information

Molecular Formula
C46H81NO6P
SMILES
C[N+](C)(C)CCOP(=O)(O)OC[C@@H](COCCCCCCC1CCC2C(C1)C3C2C4C3CC4)OCCCCCCCCC5CCC6C(C5)C7C6C8C7CC8
InChI
InChI=1S/C46H80NO6P/c1-47(2,3)24-27-52-54(48,49)53-31-34(30-50-25-12-9-7-11-15-33-17-19-40-42(29-33)46-38-23-21-36(38)44(40)46)51-26-13-8-5-4-6-10-14-32-16-18-39-41(28-32)45-37-22-20-35(37)43(39)45/h32-46H,4-31H2,1-3H3/p+1/t32?,33?,34-,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?/m1/s1
InChIKey
QQEHCXNZXKPTRM-NRVURWKZSA-O
Compound name
2-[hydroxy-[(2R)-3-[6-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)hexoxy]-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

774.58014 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.58742 261.7
[M+Na]+ 797.56936 254.7
[M-H]- 773.57286 263.2
[M+NH4]+ 792.61396 248.1
[M+K]+ 813.54330 258.3
[M+H-H2O]+ 757.57740 244.5
[M+HCOO]- 819.57834 257.3
[M+CH3COO]- 833.59399 292.7
[M+Na-2H]- 795.55481 249.2
[M]+ 774.57959 277.9
[M]- 774.58069 277.9
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.