CID 53477530

Beta-hydroarchaetidylethanolamine

Structural Information

Molecular Formula
C45H94NO7P
SMILES
C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@H](COP(=O)(O)OCCN)OCCC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O
InChI
InChI=1S/C45H94NO7P/c1-37(2)17-11-19-39(5)21-13-23-41(7)24-15-26-43(9)28-32-50-35-44(36-53-54(48,49)52-34-31-46)51-33-30-45(10,47)29-16-27-42(8)25-14-22-40(6)20-12-18-38(3)4/h37-44,47H,11-36,46H2,1-10H3,(H,48,49)/t39-,40-,41-,42-,43-,44-,45?/m1/s1
InChIKey
VUKYXYWCFFKPMX-FWCOPHCESA-N
Compound name
2-aminoethyl [(2R)-2-[(7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecoxy]-3-[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

791.6768 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.68408 282.7
[M+Na]+ 814.66602 284.5
[M-H]- 790.66952 278.1
[M+NH4]+ 809.71062 292.5
[M+K]+ 830.63996 294.0
[M+H-H2O]+ 774.67406 272.0
[M+HCOO]- 836.67500 265.6
[M+CH3COO]- 850.69065 303.1
[M+Na-2H]- 812.65147 262.4
[M]+ 791.67625 282.2
[M]- 791.67735 282.2
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.