CID 3052445
68771-92-6
Structural Information
- Molecular Formula
- C36H37N9O4
- SMILES
- CC[N+]1=CC=CC(=C1)NC(=O)C2=C(C=C(C=C2)NC(=O)C3=CC(=C(C=C3)C(=O)NC4=CC(=C(C=C4)C(=O)NC5=C[N+](=CC=C5)CC)N)N)N
- InChI
- InChI=1S/C36H35N9O4/c1-3-44-15-5-7-25(20-44)42-35(48)28-13-10-23(18-31(28)38)40-33(46)22-9-12-27(30(37)17-22)34(47)41-24-11-14-29(32(39)19-24)36(49)43-26-8-6-16-45(4-2)21-26/h5-21H,3-4H2,1-2H3,(H8-2,37,38,39,40,41,42,43,46,47,48,49)/p+2
- InChIKey
- CGPQFQBEFHUSEL-UHFFFAOYSA-P
- Compound name
- 2-amino-1-N,4-N-bis[3-amino-4-[(1-ethylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 660.30418 | 247.4 |
[M+Na]+ | 682.28612 | 259.2 |
[M-H]- | 658.28962 | 246.3 |
[M+NH4]+ | 677.33072 | 254.3 |
[M+K]+ | 698.26006 | 250.1 |
[M+H-H2O]+ | 642.29416 | 229.5 |
[M+HCOO]- | 704.29510 | 255.3 |
[M+CH3COO]- | 718.31075 | 274.8 |
[M+Na-2H]- | 680.27157 | 281.4 |
[M]+ | 659.29635 | 311.9 |
[M]- | 659.29745 | 311.9 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.