CID 24779535

1-(6-[5]-ladderane-hexanyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphoethanolamine

Structural Information

Molecular Formula
C43H72NO6P
SMILES
C1CC2C(CC1CCCCCCCCO[C@H](COCCCCCCC3CC4C3C5C4C6C5C7C6CC7)COP(=O)(O)OCCN)C8C2C9C8CC9
InChI
InChI=1S/C43H72NO6P/c44-19-22-49-51(45,46)50-26-29(25-47-20-9-6-4-8-12-28-24-36-37(28)43-41-33-18-17-32(33)40(41)42(36)43)48-21-10-5-2-1-3-7-11-27-13-14-34-35(23-27)39-31-16-15-30(31)38(34)39/h27-43H,1-26,44H2,(H,45,46)/t27?,28?,29-,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?/m1/s1
InChIKey
GGASMILQPREIME-UCXMGVSVSA-N
Compound name
2-aminoethyl [(2R)-3-[6-(4-pentacyclo[6.4.0.02,7.03,6.09,12]dodecanyl)hexoxy]-2-[8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octoxy]propyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

729.5097 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.51698 262.1
[M+Na]+ 752.49892 258.9
[M-H]- 728.50242 264.0
[M+NH4]+ 747.54352 254.5
[M+K]+ 768.47286 260.5
[M+H-H2O]+ 712.50696 251.2
[M+HCOO]- 774.50790 257.9
[M+CH3COO]- 788.52355 291.8
[M+Na-2H]- 750.48437 247.5
[M]+ 729.50915 269.5
[M]- 729.51025 269.5
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.