CID 24779530

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

Structural Information

Molecular Formula
C46H79NO7P
SMILES
C[N+](C)(C)CCOP(=O)(O)OC[C@@H](COC(=O)CCCCCC1CCC2C(C1)C3C2C4C3CC4)OCCCCCCCCC5CCC6C(C5)C7C6C8C7CC8
InChI
InChI=1S/C46H78NO7P/c1-47(2,3)24-26-53-55(49,50)54-30-33(29-52-42(48)15-11-8-10-14-32-17-19-39-41(28-32)46-37-23-21-35(37)44(39)46)51-25-12-7-5-4-6-9-13-31-16-18-38-40(27-31)45-36-22-20-34(36)43(38)45/h31-41,43-46H,4-30H2,1-3H3/p+1/t31?,32?,33-,34?,35?,36?,37?,38?,39?,40?,41?,43?,44?,45?,46?/m1/s1
InChIKey
TXHQKABDMABERL-HACJNBTNSA-O
Compound name
2-[hydroxy-[(2R)-3-[6-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)hexanoyloxy]-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

4
Patents

788.5594 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.56668 266.1
[M+Na]+ 811.54862 258.4
[M-H]- 787.55212 267.4
[M+NH4]+ 806.59322 252.0
[M+K]+ 827.52256 262.5
[M+H-H2O]+ 771.55666 248.6
[M+HCOO]- 833.55760 261.2
[M+CH3COO]- 847.57325 293.1
[M+Na-2H]- 809.53407 252.9
[M]+ 788.55885 282.0
[M]- 788.55995 282.0
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.