CID 42607435

1-(2e,6e-phytadienyl)-2-(2e,6e-phytadienyl)-sn-glycero-3-phosphocholine

Structural Information

Molecular Formula
C48H93NO6P
SMILES
CC(C)CCCC(C)CCC/C(=C/CC/C(=C/COC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC/C=C(\C)/CC/C=C(\C)/CCCC(C)CCCC(C)C)/C)/C
InChI
InChI=1S/C48H92NO6P/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/h28-29,32-33,40-43,48H,14-27,30-31,34-39H2,1-13H3/p+1/b44-28+,45-29+,46-32+,47-33+/t42?,43?,48-/m1/s1
InChIKey
PDLWWSXXUDBTGW-GETLXZDCSA-O
Compound name
2-[[(2R)-2,3-bis[(2E,6E)-3,7,11,15-tetramethylhexadeca-2,6-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

810.6741 Da
Monoisotopic Mass

15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.68138 288.3
[M+Na]+ 833.66332 293.7
[M-H]- 809.66682 288.5
[M+NH4]+ 828.70792 304.8
[M+K]+ 849.63726 301.9
[M+H-H2O]+ 793.67136 276.4
[M+HCOO]- 855.67230 278.0
[M+CH3COO]- 869.68795 300.8
[M+Na-2H]- 831.64877 271.1
[M]+ 810.67355 288.1
[M]- 810.67465 288.1
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.