CID 3041801

Brn 1615581

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)OC2C(C(C(CO2)O)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)66-45-38(61)35(58)41(29(15-52)68-45)70-46-39(62)36(59)42(30(16-53)69-46)71-47-40(63)43(34(57)28(14-51)67-47)72-44-37(60)33(56)26(54)18-64-44/h19-30,32-47,51-54,56-63H,5-18H2,1-4H3
InChIKey
FKUKKUIPHKPIMS-UHFFFAOYSA-N
Compound name
16-[5-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-(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

0
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 315.3
[M+Na]+ 1071.4982 315.0
[M-H]- 1047.5017 310.8
[M+NH4]+ 1066.5428 315.7
[M+K]+ 1087.4722 321.8
[M+H-H2O]+ 1031.5063 317.7
[M+HCOO]- 1093.5072 315.8
[M+CH3COO]- 1107.5229 317.7
[M+Na-2H]- 1069.4837 337.1
[M]+ 1048.5085 315.9
[M]- 1048.5095 315.9
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.