CID 119033

Prunasin

Structural Information

Molecular Formula
C14H17NO6
SMILES
C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10+,11+,12-,13+,14+/m0/s1
InChIKey
ZKSZEJFBGODIJW-GMDXDWKASA-N
Compound name
(2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

92
References

702
Patents

295.1056 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.112876 165.3
[M+Na]+ 318.094818 172.5
[M-H]- 294.098324 166.6
[M+NH4]+ 313.139423 175.3
[M+K]+ 334.068758 169.8
[M+H-H2O]+ 278.102860 152.5
[M+HCOO]- 340.103801 176.1
[M+CH3COO]- 354.119451 204.6
[M+Na-2H]- 316.080266 165.8
[M]+ 295.10505142 158.2
[M]- 295.10614858 158.2
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