CID 42607433

1-(2e,6e,10e,14e-phytatetraenyl)-2-(2e,6e,10e,14e-phytatetraenyl)-sn-glycero-3-phosphocholine

Structural Information

Molecular Formula
C48H85NO6P
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)/C)C
InChI
InChI=1S/C48H84NO6P/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/h20-21,24-25,28-29,32-33,48H,14-19,22-23,26-27,30-31,34-39H2,1-13H3/p+1/b42-24+,43-25+,44-28+,45-29+,46-32+,47-33+/t48-/m1/s1
InChIKey
AGNLISHIUKMJPX-NHZIYRRHSA-O
Compound name
2-[[(2R)-2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

802.61145 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.61873 280.5
[M+Na]+ 825.60067 288.3
[M-H]- 801.60417 284.0
[M+NH4]+ 820.64527 298.3
[M+K]+ 841.57461 294.7
[M+H-H2O]+ 785.60871 268.9
[M+HCOO]- 847.60965 273.4
[M+CH3COO]- 861.62530 295.1
[M+Na-2H]- 823.58612 265.3
[M]+ 802.61090 279.5
[M]- 802.61200 279.5
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.