CID 52940259

Cellobiosyl-diphosphoundecaprenol

Structural Information

Molecular Formula
C67H112O17P2
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[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
InChI
InChI=1S/C67H112O17P2/c1-13-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)46-79-85(75,76)84-86(77,78)83-67-64(74)62(72)65(59(45-69)81-67)82-66-63(73)61(71)60(70)58(44-68)80-66/h13,25,27,29,31,33,35,37,39,41,43,58-74H,14-24,26,28,30,32,34,36,38,40,42,44-46H2,1-12H3,(H,75,76)(H,77,78)/b47-13-,48-25-,49-27-,50-29-,51-31-,52-33-,53-35-,54-37-,55-39+,56-41+,57-43+/t58-,59-,60-,61+,62-,63-,64-,65-,66+,67-/m1/s1
InChIKey
PISUQUAXARITNN-JRSQUVJUSA-N
Compound name
[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] [hydroxy-[(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-undecaenoxy]phosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

1250.7374 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1251.744676 333.4
[M+Na]+ 1273.726618 331.9
[M-H]- 1249.730124 340.7
[M+NH4]+ 1268.771223 334.6
[M+K]+ 1289.700558 319.7
[M+H-H2O]+ 1233.734660 317.3
[M+HCOO]- 1295.735601 334.4
[M+CH3COO]- 1309.751251 361.8
[M+Na-2H]- 1271.712066 364.6
[M]+ 1250.73685142 343.3
[M]- 1250.73794858 343.3
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.