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 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.