CID 24779541

1-(10-methyl-hexadecanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphoethanolamine

Structural Information

Molecular Formula
C42H78NO7P
SMILES
CCCCCCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OCCCCCCCCC1CCC2C(C1)C3C2C4C3CC4
InChI
InChI=1S/C42H78NO7P/c1-3-4-5-14-19-33(2)20-15-10-6-7-12-17-22-40(44)48-31-35(32-50-51(45,46)49-29-27-43)47-28-18-13-9-8-11-16-21-34-23-24-38-39(30-34)42-37-26-25-36(37)41(38)42/h33-39,41-42H,3-32,43H2,1-2H3,(H,45,46)/t33?,34?,35-,36?,37?,38?,39?,41?,42?/m1/s1
InChIKey
YJJPBYINJUEKTN-XTQDDKKMSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octoxy]propyl] 10-methylhexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

739.5516 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.55888 273.2
[M+Na]+ 762.54082 276.4
[M-H]- 738.54432 265.8
[M+NH4]+ 757.58542 275.1
[M+K]+ 778.51476 276.0
[M+H-H2O]+ 722.54886 259.0
[M+HCOO]- 784.54980 281.8
[M+CH3COO]- 798.56545 291.3
[M+Na-2H]- 760.52627 260.3
[M]+ 739.55105 269.8
[M]- 739.55215 269.8
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.