CID 53477528

1,2-diphytanyl-sn-glycero-3-phosphocholine

Structural Information

Molecular Formula
C48H101NO6P
SMILES
C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChI
InChI=1S/C48H100NO6P/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/h40-48H,14-39H2,1-13H3/p+1/t42-,43-,44-,45-,46-,47-,48-/m1/s1
InChIKey
NMRGXROOSPKRTL-HAVSUIOUSA-O
Compound name
2-[[(2R)-2,3-bis[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

145
References

0
Patents

818.73663 Da
Monoisotopic Mass

16.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.74391 297.6
[M+Na]+ 841.72585 300.6
[M-H]- 817.72935 294.6
[M+NH4]+ 836.77045 312.8
[M+K]+ 857.69979 310.6
[M+H-H2O]+ 801.73389 285.5
[M+HCOO]- 863.73483 284.0
[M+CH3COO]- 877.75048 306.4
[M+Na-2H]- 839.71130 278.3
[M]+ 818.73608 298.2
[M]- 818.73718 298.2
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.