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 285.6
[M+Na]+ 875.62887 293.8
[M-H]- 851.63237 286.0
[M+NH4]+ 870.67347 303.2
[M+K]+ 891.60281 303.3
[M+H-H2O]+ 835.63691 279.8
[M+HCOO]- 897.63785 269.0
[M+CH3COO]- 911.65350 306.1
[M+Na-2H]- 873.61432 270.0
[M]+ 852.63910 286.0
[M]- 852.64020 286.0
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.