CID 24779444

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

Structural Information

Molecular Formula
C48H83NO6P
SMILES
C[N+](C)(C)CCOP(=O)(O)OC[C@@H](COCCCCCCCCC1CC2C1C3C2C4C3C5C4CC5)OCCCCCCCCC6CCC7C(C6)C8C7C9C8CC9
InChI
InChI=1S/C48H82NO6P/c1-49(2,3)24-27-54-56(50,51)55-31-34(53-26-15-11-7-4-8-12-16-32-18-19-39-40(28-32)44-36-21-20-35(36)43(39)44)30-52-25-14-10-6-5-9-13-17-33-29-41-42(33)48-46-38-23-22-37(38)45(46)47(41)48/h32-48H,4-31H2,1-3H3/p+1/t32?,33?,34-,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?/m1/s1
InChIKey
AJTQJZMZPBYEPZ-DAWYPPMRSA-O
Compound name
2-[hydroxy-[(2R)-3-[8-(4-pentacyclo[6.4.0.02,7.03,6.09,12]dodecanyl)octoxy]-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

0
Patents

800.5958 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.60308 264.7
[M+Na]+ 823.58502 261.3
[M-H]- 799.58852 266.6
[M+NH4]+ 818.62962 256.9
[M+K]+ 839.55896 262.2
[M+H-H2O]+ 783.59306 254.1
[M+HCOO]- 845.59400 260.3
[M+CH3COO]- 859.60965 293.1
[M+Na-2H]- 821.57047 250.4
[M]+ 800.59525 272.1
[M]- 800.59635 272.1
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.