CID 10110873

Xanthoanthrafil

Structural Information

Molecular Formula
C19H23N3O6
SMILES
CC(CO)NC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)NCC2=CC(=C(C=C2)OC)OC
InChI
InChI=1S/C19H23N3O6/c1-12(11-23)21-16-6-5-14(22(25)26)9-15(16)19(24)20-10-13-4-7-17(27-2)18(8-13)28-3/h4-9,12,21,23H,10-11H2,1-3H3,(H,20,24)
InChIKey
ZISFCTXLAXIEMV-UHFFFAOYSA-N
Compound name
N-[(3,4-dimethoxyphenyl)methyl]-2-(1-hydroxypropan-2-ylamino)-5-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

170
Patents

389.1587 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.16598 189.1
[M+Na]+ 412.14792 191.9
[M-H]- 388.15142 194.1
[M+NH4]+ 407.19252 197.9
[M+K]+ 428.12186 185.8
[M+H-H2O]+ 372.15596 184.2
[M+HCOO]- 434.15690 211.9
[M+CH3COO]- 448.17255 219.0
[M+Na-2H]- 410.13337 191.6
[M]+ 389.15815 190.2
[M]- 389.15925 190.2
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.