CID 24779540

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

Structural Information

Molecular Formula
C45H76NO7P
SMILES
C1CC2C(CC1CCCCCCCCO[C@H](COC(=O)CCCCCCCC3CCC4C(C3)C5C4C6C5CC6)COP(=O)(O)OCCN)C7C2C8C7CC8
InChI
InChI=1S/C45H76NO7P/c46-23-25-52-54(48,49)53-29-32(50-24-11-7-2-1-4-8-12-30-15-17-37-39(26-30)44-35-21-19-33(35)42(37)44)28-51-41(47)14-10-6-3-5-9-13-31-16-18-38-40(27-31)45-36-22-20-34(36)43(38)45/h30-40,42-45H,1-29,46H2,(H,48,49)/t30?,31?,32-,33?,34?,35?,36?,37?,38?,39?,40?,42?,43?,44?,45?/m1/s1
InChIKey
KXCAVCBNVMAURC-XLXOSIANSA-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-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

773.53595 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.54323 267.2
[M+Na]+ 796.52517 259.4
[M-H]- 772.52867 267.9
[M+NH4]+ 791.56977 252.9
[M+K]+ 812.49911 264.9
[M+H-H2O]+ 756.53321 248.7
[M+HCOO]- 818.53415 262.3
[M+CH3COO]- 832.54980 293.4
[M+Na-2H]- 794.51062 252.1
[M]+ 773.53540 283.1
[M]- 773.53650 283.1
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.