CID 168009948

Inulinase

Structural Information

Molecular Formula
C17H23N2O3
SMILES
CC(C=C(C)C=CC(N[O-])O)C(=O)C1=CC=C(C=C1)N(C)C
InChI
InChI=1S/C17H23N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,16,18,20H,1-4H3/q-1
InChIKey
RHQRVLNIXAHMBS-UHFFFAOYSA-N
Compound name
1-[4-(dimethylamino)phenyl]-7-hydroxy-2,4-dimethyl-7-(oxidoamino)hepta-3,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

303
References

0
Patents

303.17087 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.17815 173.6
[M+Na]+ 326.16009 175.8
[M-H]- 302.16359 174.5
[M+NH4]+ 321.20469 186.8
[M+K]+ 342.13403 174.4
[M+H-H2O]+ 286.16813 168.4
[M+HCOO]- 348.16907 193.2
[M+CH3COO]- 362.18472 209.6
[M+Na-2H]- 324.14554 170.5
[M]+ 303.17032 171.7
[M]- 303.17142 171.7
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.