CID 52940218

Undecaprenol-diphosphate-glucose

Structural Information

Molecular Formula
C61H102O12P2
SMILES
C/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C61H102O12P2/c1-13-46(2)24-14-25-47(3)26-15-27-48(4)28-16-29-49(5)30-17-31-50(6)32-18-33-51(7)34-19-35-52(8)36-20-37-53(9)38-21-39-54(10)40-22-41-55(11)42-23-43-56(12)45-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(44-62)71-61/h13,25,27,29,31,33,35,37,39,41,43,57-65H,14-24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/b46-13-,47-25-,48-27-,49-29-,50-31-,51-33-,52-35-,53-37-,54-39+,55-41+,56-43+/t57-,58-,59+,60-,61-/m1/s1
InChIKey
YNTXUOTYVPQLEH-XLRJZGPESA-N
Compound name
[hydroxy-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl] [(2E,6E,10E,14Z,18Z,22Z,26Z,30Z,34Z,38Z,42Z)-2,6,10,14,18,22,26,30,34,38,42-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

1088.6847 Da
Monoisotopic Mass

15.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1089.691976 318.3
[M+Na]+ 1111.673918 320.2
[M-H]- 1087.677424 323.8
[M+NH4]+ 1106.718523 334.4
[M+K]+ 1127.647858 331.1
[M+H-H2O]+ 1071.681960 302.4
[M+HCOO]- 1133.682901 303.4
[M+CH3COO]- 1147.698551 337.3
[M+Na-2H]- 1109.659366 295.1
[M]+ 1088.68415142 324.0
[M]- 1088.68524858 324.0
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.