CID 45479279

Trans,octacis-decaprenylphospho-beta-d-erythro-pentofuranosid-2-ulose(1-)

Structural Information

Molecular Formula
C55H89O8P
SMILES
CC(=CCC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)O[C@H]1C(=O)[C@@H]([C@H](O1)CO)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
InChI
InChI=1S/C55H89O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-53,55-57H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,55+/m1/s1
InChIKey
UXICLCQXEMXOGQ-JOAXIEPRSA-N
Compound name
[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] [(2S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-oxooxolan-2-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

0
Patents

908.6295 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.63678 292.5
[M+Na]+ 931.61872 302.8
[M-H]- 907.62222 295.9
[M+NH4]+ 926.66332 310.1
[M+K]+ 947.59266 309.7
[M+H-H2O]+ 891.62676 288.4
[M+HCOO]- 953.62770 285.1
[M+CH3COO]- 967.64335 314.1
[M+Na-2H]- 929.60417 275.4
[M]+ 908.62895 294.0
[M]- 908.63005 294.0
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.