CID 5199

Sennosides

Structural Information

Molecular Formula
C42H38O20
SMILES
C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O
InChI
InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)
InChIKey
IPQVTOJGNYVQEO-UHFFFAOYSA-N
Compound name
9-[2-carboxy-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

724
References

4416
Patents

862.1956 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.202876 276.7
[M+Na]+ 885.184818 281.9
[M-H]- 861.188324 276.0
[M+NH4]+ 880.229423 279.5
[M+K]+ 901.158758 275.9
[M+H-H2O]+ 845.192860 269.1
[M+HCOO]- 907.193801 280.5
[M+CH3COO]- 921.209451 283.5
[M+Na-2H]- 883.170266 300.4
[M]+ 862.19505142 294.3
[M]- 862.19614858 294.3
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