CID 131751315

Mandelonitrile rutinoside

Structural Information

Molecular Formula
C20H27NO10
SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C#N)C3=CC=CC=C3)O)O)O)O)O)O
InChI
InChI=1S/C20H27NO10/c1-9-13(22)15(24)17(26)19(29-9)28-8-12-14(23)16(25)18(27)20(31-12)30-11(7-21)10-5-3-2-4-6-10/h2-6,9,11-20,22-27H,8H2,1H3
InChIKey
QSPJUYWAUZTHLP-UHFFFAOYSA-N
Compound name
2-phenyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.16348 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.17076 198.3
[M+Na]+ 464.15270 203.1
[M-H]- 440.15620 199.9
[M+NH4]+ 459.19730 200.3
[M+K]+ 480.12664 202.3
[M+H-H2O]+ 424.16074 184.4
[M+HCOO]- 486.16168 201.4
[M+CH3COO]- 500.17733 229.9
[M+Na-2H]- 462.13815 194.1
[M]+ 441.16293 191.4
[M]- 441.16403 191.4
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.