CID 57136959

Refchem:687242

Structural Information

Molecular Formula
C42H72O35
SMILES
C1C(OC(C(C1O)O)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)O)CO)CO)CO)CO)CO)CO)CO
InChI
InChI=1S/C42H72O35/c43-2-9-1-10(50)17(51)37(65-9)72-31-12(4-45)67-39(25(59)19(31)53)74-33-14(6-47)69-41(27(61)21(33)55)76-35-16(8-49)71-42(29(63)23(35)57)77-34-15(7-48)70-40(28(62)22(34)56)75-32-13(5-46)68-38(26(60)20(32)54)73-30-11(3-44)66-36(64)24(58)18(30)52/h9-64H,1-8H2
InChIKey
BYWGVJADQFPNOI-UHFFFAOYSA-N
Compound name
5-[5-[5-[5-[5-[5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1392
References

1323
Patents

1136.3854 Da
Monoisotopic Mass

-15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1137.392676 302.6
[M+Na]+ 1159.374618 303.8
[M-H]- 1135.378124 301.3
[M+NH4]+ 1154.419223 303.9
[M+K]+ 1175.348558 305.4
[M+H-H2O]+ 1119.382660 312.2
[M+HCOO]- 1181.383601 304.1
[M+CH3COO]- 1195.399251 306.2
[M+Na-2H]- 1157.360066 335.6
[M]+ 1136.38485142 297.6
[M]- 1136.38594858 297.6
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