CID 24779448

1-(10-methylhexadecanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphocholine

Structural Information

Molecular Formula
C45H87NO6P
SMILES
CCCCCCC(C)CCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OCCCCCCCCC1CCC2C(C1)C3C2C4C3CC4
InChI
InChI=1S/C45H86NO6P/c1-6-7-8-18-23-37(2)24-19-14-10-9-12-16-21-31-49-35-39(36-52-53(47,48)51-33-30-46(3,4)5)50-32-22-17-13-11-15-20-25-38-26-27-42-43(34-38)45-41-29-28-40(41)44(42)45/h37-45H,6-36H2,1-5H3/p+1/t37?,38?,39-,40?,41?,42?,43?,44?,45?/m1/s1
InChIKey
RUDBJYGESDFYQH-RCDQLJJXSA-O
Compound name
2-[hydroxy-[(2R)-3-(10-methylhexadecoxy)-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

768.6271 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.63438 283.7
[M+Na]+ 791.61632 285.7
[M-H]- 767.61982 276.0
[M+NH4]+ 786.66092 286.5
[M+K]+ 807.59026 286.3
[M+H-H2O]+ 751.62436 274.3
[M+HCOO]- 813.62530 297.1
[M+CH3COO]- 827.64095 293.2
[M+Na-2H]- 789.60177 269.9
[M]+ 768.62655 281.4
[M]- 768.62765 281.4
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.