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
2
Annotation Hits

4
References

208
Patents

389.1587 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.165976 189.1
[M+Na]+ 412.147918 191.9
[M-H]- 388.151424 194.1
[M+NH4]+ 407.192523 197.9
[M+K]+ 428.121858 185.8
[M+H-H2O]+ 372.155960 184.2
[M+HCOO]- 434.156901 211.9
[M+CH3COO]- 448.172551 219.0
[M+Na-2H]- 410.133366 191.6
[M]+ 389.15815142 190.2
[M]- 389.15924858 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

literature stripe

Patent stripe

patents stripe