CID 73157716

Cappariloside b

Structural Information

Molecular Formula
C22H28N2O11
SMILES
C1=CC2=C(C(=C1)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)C(=CN2)CC#N
InChI
InChI=1S/C22H28N2O11/c23-5-4-9-6-24-10-2-1-3-11(14(9)10)33-22-20(31)18(29)16(27)13(35-22)8-32-21-19(30)17(28)15(26)12(7-25)34-21/h1-3,6,12-13,15-22,24-31H,4,7-8H2
InChIKey
YWQNATCXFBWYHU-UHFFFAOYSA-N
Compound name
2-[4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

496.1693 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.17658 211.3
[M+Na]+ 519.15852 217.4
[M+NH4]+ 514.20312 208.9
[M+K]+ 535.13246 215.9
[M-H]- 495.16202 204.8
[M+Na-2H]- 517.14397 204.8
[M]+ 496.16875 208.8
[M]- 496.16985 208.8
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.