CID 131750926

Biozan r

Structural Information

Molecular Formula
C36H58O29P2
SMILES
CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)OP)O)O)CO)CP)O)OC4C(C(C(C(O4)C(=O)O)OC5C(C(C6C(O5)COC(O6)(C)C(=O)O)O)O)O)O)O)O
InChI
InChI=1S/C36H58O29P2/c1-8(39)53-5-11-14(40)16(42)28(34(57-11)61-26-15(41)13(7-66)55-10(4-38)25(26)59-31-21(47)18(44)24(65-67)9(3-37)56-31)62-33-22(48)19(45)27(29(63-33)30(49)50)60-32-20(46)17(43)23-12(58-32)6-54-36(2,64-23)35(51)52/h9-29,31-34,37-38,40-48H,3-7,66-67H2,1-2H3,(H,49,50)(H,51,52)
InChIKey
KCOUXTVJDWNYJS-UHFFFAOYSA-N
Compound name
6-[6-[6-(acetyloxymethyl)-2-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-phosphanyloxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-(phosphanylmethyl)oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1408
References

1
Patents

1016.2539 Da
Monoisotopic Mass

-9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1017.2612 297.1
[M+Na]+ 1039.2431 296.0
[M+NH4]+ 1034.2877 296.8
[M+K]+ 1055.2171 303.4
[M-H]- 1015.2466 291.3
[M+Na-2H]- 1037.2286 319.0
[M]+ 1016.2534 295.6
[M]- 1016.2544 295.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe