CID 6457069

890190-22-4

Structural Information

Molecular Formula
C21H25N3O4
SMILES
CN1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)NC(=O)C3=CC(=CC=C3)OC
InChI
InChI=1S/C21H25N3O4/c1-23-9-11-24(12-10-23)19-8-7-16(21(26)28-3)14-18(19)22-20(25)15-5-4-6-17(13-15)27-2/h4-8,13-14H,9-12H2,1-3H3,(H,22,25)
InChIKey
ZPLBXOVTSNRBFB-UHFFFAOYSA-N
Compound name
methyl 3-[(3-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

38
Patents

383.1845 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.19178 192.4
[M+Na]+ 406.17372 196.4
[M-H]- 382.17722 198.7
[M+NH4]+ 401.21832 200.3
[M+K]+ 422.14766 193.0
[M+H-H2O]+ 366.18176 181.0
[M+HCOO]- 428.18270 208.8
[M+CH3COO]- 442.19835 222.4
[M+Na-2H]- 404.15917 191.9
[M]+ 383.18395 191.6
[M]- 383.18505 191.6
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