CID 42607439

1-(2e-phytaenyl)-2-(2e-phytaenyl)-sn-glycero-3-phosphocholine

Structural Information

Molecular Formula
C48H97NO6P
SMILES
CC(C)CCCC(C)CCCC(C)CCC/C(=C/COC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C)/C
InChI
InChI=1S/C48H96NO6P/c1-40(2)20-14-22-42(5)24-16-26-44(7)28-18-30-46(9)32-35-52-38-48(39-55-56(50,51)54-37-34-49(11,12)13)53-36-33-47(10)31-19-29-45(8)27-17-25-43(6)23-15-21-41(3)4/h32-33,40-45,48H,14-31,34-39H2,1-13H3/p+1/b46-32+,47-33+/t42?,43?,44?,45?,48-/m1/s1
InChIKey
KYCNMSJZRALPPU-NAMXOQLISA-O
Compound name
2-[[(2R)-2,3-bis[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

814.7053 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.71258 292.8
[M+Na]+ 837.69452 297.0
[M-H]- 813.69802 291.4
[M+NH4]+ 832.73912 308.6
[M+K]+ 853.66846 306.1
[M+H-H2O]+ 797.70256 280.8
[M+HCOO]- 859.70350 280.8
[M+CH3COO]- 873.71915 303.6
[M+Na-2H]- 835.67997 274.5
[M]+ 814.70475 293.0
[M]- 814.70585 293.0
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.