CID 72761836

Cappariloside a

Structural Information

Molecular Formula
C16H18N2O6
SMILES
C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=CN2)CC#N
InChI
InChI=1S/C16H18N2O6/c17-5-4-8-6-18-9-2-1-3-10(12(8)9)23-16-15(22)14(21)13(20)11(7-19)24-16/h1-3,6,11,13-16,18-22H,4,7H2
InChIKey
ZVFUTZQNUQUJLW-UHFFFAOYSA-N
Compound name
2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-indol-3-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.1165 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.123776 175.2
[M+Na]+ 357.105718 184.9
[M-H]- 333.109224 175.3
[M+NH4]+ 352.150323 184.8
[M+K]+ 373.079658 179.3
[M+H-H2O]+ 317.113760 162.3
[M+HCOO]- 379.114701 185.1
[M+CH3COO]- 393.130351 209.8
[M+Na-2H]- 355.091166 175.4
[M]+ 334.11595142 169.6
[M]- 334.11704858 169.6
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.