CID 24846127

58546-17-1

Structural Information

Molecular Formula
C50H80O23
SMILES
CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)O)OC2C(C(C(CO2)O)O)O)O)O)O)O)C)C)C)OC1
InChI
InChI=1S/C50H80O23/c1-19-7-10-50(65-17-19)20(2)32-27(73-50)12-25-23-6-5-21-11-22(8-9-48(21,3)24(23)13-31(55)49(25,32)4)66-45-39(62)36(59)41(29(15-52)68-45)70-46-40(63)37(60)42(30(16-53)69-46)71-47-43(35(58)34(57)28(14-51)67-47)72-44-38(61)33(56)26(54)18-64-44/h19-30,32-47,51-54,56-63H,5-18H2,1-4H3
InChIKey
WJBORTPOEMQYQL-UHFFFAOYSA-N
Compound name
16-[5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

1048.509 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1049.5163 312.6
[M+Na]+ 1071.4982 309.9
[M+NH4]+ 1066.5428 311.2
[M+K]+ 1087.4722 318.7
[M-H]- 1047.5017 306.0
[M+Na-2H]- 1069.4837 327.5
[M]+ 1048.5085 310.3
[M]- 1048.5095 310.3
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