CID 24779522

2-(8-[3]-ladderane-octanyl)-sn-glycero-3-phosphocholine

Structural Information

Molecular Formula
C28H53NO6P
SMILES
C[N+](C)(C)CCOP(=O)(O)OC[C@@H](CO)OCCCCCCCCC1CCC2C(C1)C3C2C4C3CC4
InChI
InChI=1S/C28H52NO6P/c1-29(2,3)15-17-34-36(31,32)35-20-22(19-30)33-16-9-7-5-4-6-8-10-21-11-12-25-26(18-21)28-24-14-13-23(24)27(25)28/h21-28,30H,4-20H2,1-3H3/p+1/t21?,22-,23?,24?,25?,26?,27?,28?/m1/s1
InChIKey
ZUCLYSUAXIPVLL-VMYIDWAWSA-O
Compound name
2-[hydroxy-[(2R)-3-hydroxy-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

530.361 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.36828 220.8
[M+Na]+ 553.35022 213.9
[M-H]- 529.35372 220.2
[M+NH4]+ 548.39482 211.2
[M+K]+ 569.32416 216.6
[M+H-H2O]+ 513.35826 201.1
[M+HCOO]- 575.35920 226.7
[M+CH3COO]- 589.37485 256.6
[M+Na-2H]- 551.33567 217.7
[M]+ 530.36045 244.3
[M]- 530.36155 244.3
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.