CID 24779539

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

Structural Information

Molecular Formula
C45H74NO7P
SMILES
C1CC2C(CC1CCCCCCCCO[C@H](COC(=O)CCCCCCCC3CC4C3C5C4C6C5C7C6CC7)COP(=O)(O)OCCN)C8C2C9C8CC9
InChI
InChI=1S/C45H74NO7P/c46-21-23-52-54(48,49)53-27-30(50-22-11-7-2-1-4-8-12-28-15-16-35-36(24-28)41-32-18-17-31(32)40(35)41)26-51-38(47)14-10-6-3-5-9-13-29-25-37-39(29)45-43-34-20-19-33(34)42(43)44(37)45/h28-37,39-45H,1-27,46H2,(H,48,49)/t28?,29?,30-,31?,32?,33?,34?,35?,36?,37?,39?,40?,41?,42?,43?,44?,45?/m1/s1
InChIKey
MRHVMLZZGZNKID-PIAQRKNESA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octoxy]propyl] 8-(4-pentacyclo[6.4.0.02,7.03,6.09,12]dodecanyl)octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

771.52026 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.52754 267.3
[M+Na]+ 794.50948 263.6
[M-H]- 770.51298 269.0
[M+NH4]+ 789.55408 259.3
[M+K]+ 810.48342 265.3
[M+H-H2O]+ 754.51752 256.1
[M+HCOO]- 816.51846 262.7
[M+CH3COO]- 830.53411 292.6
[M+Na-2H]- 792.49493 252.0
[M]+ 771.51971 274.5
[M]- 771.52081 274.5
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.