CID 24832109

68130-14-3

Structural Information

Molecular Formula
C36H63O29P
SMILES
CC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)OC)O)O)OC4C(C(C(C(O4)CO)OC)O)OC(=O)C)O)O)O)OP(=O)(O)OC5C(OC(C(C5O)O)OC)CO
InChI
InChI=1S/C36H63O29P/c1-11-26(64-66(50,51)65-31-16(9-40)58-33(54-5)21(45)20(31)44)24(48)29(15(8-39)56-11)62-35-23(47)19(43)30(63-36-32(57-12(2)41)25(49)28(53-4)14(7-38)60-36)17(61-35)10-55-34-22(46)18(42)27(52-3)13(6-37)59-34/h11,13-40,42-49H,6-10H2,1-5H3,(H,50,51)
InChIKey
HLYBYKZKEKHGKK-UHFFFAOYSA-N
Compound name
[2-[6-[5-[[4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

990.3193 Da
Monoisotopic Mass

-9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 991.32658 290.5
[M+Na]+ 1013.3085 290.0
[M+NH4]+ 1008.3531 290.4
[M+K]+ 1029.2825 296.2
[M-H]- 989.31202 284.6
[M+Na-2H]- 1011.2940 312.8
[M]+ 990.31875 289.2
[M]- 990.31985 289.2
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.