CID 90658582

Saturated archaetidylethanolamine

Structural Information

Molecular Formula
C45H94NO6P
SMILES
C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](COP(=O)(O)OCCN)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChI
InChI=1S/C45H94NO6P/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-32-49-35-45(36-52-53(47,48)51-34-31-46)50-33-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h37-45H,11-36,46H2,1-10H3,(H,47,48)/t39-,40-,41-,42-,43-,44-,45+/m1/s1
InChIKey
YCISYUZWCSTBCY-FQWNWDHISA-N
Compound name
2-aminoethyl [(2S)-2,3-bis[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

775.6819 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.68918 286.2
[M+Na]+ 798.67112 290.4
[M-H]- 774.67462 280.5
[M+NH4]+ 793.71572 297.6
[M+K]+ 814.64506 298.9
[M+H-H2O]+ 758.67916 278.8
[M+HCOO]- 820.68010 267.6
[M+CH3COO]- 834.69575 303.8
[M+Na-2H]- 796.65657 267.0
[M]+ 775.68135 284.6
[M]- 775.68245 284.6
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.