CID 24779532

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

Structural Information

Molecular Formula
C42H79NO7P
SMILES
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OCCCCCCCCC1CCC2C(C1)C3C2C4C3CC4
InChI
InChI=1S/C42H78NO7P/c1-5-6-7-8-9-10-11-12-13-17-20-23-40(44)48-32-35(33-50-51(45,46)49-30-28-43(2,3)4)47-29-21-18-15-14-16-19-22-34-24-25-38-39(31-34)42-37-27-26-36(37)41(38)42/h34-39,41-42H,5-33H2,1-4H3/p+1/t34?,35-,36?,37?,38?,39?,41?,42?/m1/s1
InChIKey
QXRNERSNNFESBS-ZKWDFQPJSA-O
Compound name
2-[hydroxy-[(2R)-2-[8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octoxy]-3-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

740.5594 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.56668 276.2
[M+Na]+ 763.54862 278.7
[M-H]- 739.55212 270.4
[M+NH4]+ 758.59322 279.8
[M+K]+ 779.52256 278.0
[M+H-H2O]+ 723.55666 267.2
[M+HCOO]- 785.55760 291.0
[M+CH3COO]- 799.57325 287.6
[M+Na-2H]- 761.53407 263.5
[M]+ 740.55885 274.0
[M]- 740.55995 274.0
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.