CID 165368710

2,3-bis-o-(geranylfarnesyl)-sn-glycerol 1-phosphate

Structural Information

Molecular Formula
C53H89O6P
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)(O)O)OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)/C)/C)C
InChI
InChI=1S/C53H89O6P/c1-43(2)21-13-23-45(5)25-15-27-47(7)29-17-31-49(9)33-19-35-51(11)37-39-57-41-53(42-59-60(54,55)56)58-40-38-52(12)36-20-34-50(10)32-18-30-48(8)28-16-26-46(6)24-14-22-44(3)4/h21-22,25-26,29-30,33-34,37-38,53H,13-20,23-24,27-28,31-32,35-36,39-42H2,1-12H3,(H2,54,55,56)/b45-25+,46-26+,47-29+,48-30+,49-33+,50-34+,51-37+,52-38+/t53-/m0/s1
InChIKey
INVNXICFIHGVNH-PZDZMOPZSA-N
Compound name
[(2S)-2,3-bis[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoxy]propyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

852.63965 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.64693 300.7
[M+Na]+ 875.62887 303.8
[M+NH4]+ 870.67347 309.5
[M+K]+ 891.60281 306.3
[M-H]- 851.63237 298.4
[M+Na-2H]- 873.61432 300.8
[M]+ 852.63910 301.9
[M]- 852.64020 301.9
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.