CID 42607460

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

Structural Information

Molecular Formula
C43H74NO6P
SMILES
C1CC2C(CC1CCCCCCCCO[C@H](COCCCCCCC3CCC4C(C3)C5C4C6C5CC6)COP(=O)(O)OCCN)C7C2C8C7CC8
InChI
InChI=1S/C43H74NO6P/c44-21-24-49-51(45,46)50-28-31(27-47-22-9-6-4-8-12-30-14-16-37-39(26-30)43-35-20-18-33(35)41(37)43)48-23-10-5-2-1-3-7-11-29-13-15-36-38(25-29)42-34-19-17-32(34)40(36)42/h29-43H,1-28,44H2,(H,45,46)/t29?,30?,31-,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?/m1/s1
InChIKey
AVARFDQWMABGGN-INUBLFLSSA-N
Compound name
2-aminoethyl [(2R)-3-[6-(10-tetracyclo[6.4.0.02,7.03,6]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

731.5254 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.53268 258.7
[M+Na]+ 754.51462 251.9
[M-H]- 730.51812 259.8
[M+NH4]+ 749.55922 245.3
[M+K]+ 770.48856 257.0
[M+H-H2O]+ 714.52266 240.7
[M+HCOO]- 776.52360 254.6
[M+CH3COO]- 790.53925 291.4
[M+Na-2H]- 752.50007 244.8
[M]+ 731.52485 274.8
[M]- 731.52595 274.8
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.