CID 73795895

Chinenoside vi

Structural Information

Molecular Formula
C44H70O19
SMILES
CC1COC2(CC1OC3C(C(C(C(O3)CO)O)O)O)C(C4C(O2)CC5C4(CCC6C5CC(=O)C7C6(CCC(C7)OC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)O)O)O)O)C)C)C
InChI
InChI=1S/C44H70O19/c1-17-14-58-44(12-27(17)60-41-38(55)34(51)32(49)28(13-45)61-41)18(2)30-26(63-44)11-22-20-10-24(46)23-9-19(5-7-42(23,3)21(20)6-8-43(22,30)4)59-40-37(54)35(52)33(50)29(62-40)16-57-39-36(53)31(48)25(47)15-56-39/h17-23,25-41,45,47-55H,5-16H2,1-4H3
InChIKey
IYLGRZBRMFMEOH-UHFFFAOYSA-N
Compound name
5',7,9,13-tetramethyl-4'-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-16-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

902.4511 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.45838 290.1
[M+Na]+ 925.44032 287.6
[M+NH4]+ 920.48492 288.5
[M+K]+ 941.41426 296.6
[M-H]- 901.44382 282.8
[M+Na-2H]- 923.42577 303.0
[M]+ 902.45055 287.3
[M]- 902.45165 287.3
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