CID 90658945

Archaetidylethanolamine

Structural Information

Molecular Formula
C45H78NO6P
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)(O)OCCN)OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)/C)C
InChI
InChI=1S/C45H78NO6P/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/h17-18,21-22,25-26,29-30,45H,11-16,19-20,23-24,27-28,31-36,46H2,1-10H3,(H,47,48)/b39-21+,40-22+,41-25+,42-26+,43-29+,44-30+/t45-/m0/s1
InChIKey
DSANZEHUTZKIEB-JOSSBAKDSA-N
Compound name
2-aminoethyl [(2S)-2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

3
Patents

759.5567 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.56398 269.3
[M+Na]+ 782.54592 278.5
[M-H]- 758.54942 270.3
[M+NH4]+ 777.59052 283.5
[M+K]+ 798.51986 283.3
[M+H-H2O]+ 742.55396 262.6
[M+HCOO]- 804.55490 257.7
[M+CH3COO]- 818.57055 294.0
[M+Na-2H]- 780.53137 254.4
[M]+ 759.55615 266.2
[M]- 759.55725 266.2
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.