CID 3054145
70919-94-7
Structural Information
- Molecular Formula
- C25H29N6O6
- SMILES
- CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCC[N+]3=CC=CC(=C3)NC(=O)C4=CC(=C(C(=C4)OC)OC)OC
- InChI
- InChI=1S/C25H28N6O6/c1-28-22-20(24(33)29(2)25(28)34)31(15-26-22)11-7-10-30-9-6-8-17(14-30)27-23(32)16-12-18(35-3)21(37-5)19(13-16)36-4/h6,8-9,12-15H,7,10-11H2,1-5H3/p+1
- InChIKey
- KVTULMGQUFMREB-UHFFFAOYSA-O
- Compound name
- N-[1-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]pyridin-1-ium-3-yl]-3,4,5-trimethoxybenzamide
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 510.22212 | 227.1 |
[M+Na]+ | 532.20406 | 237.0 |
[M-H]- | 508.20756 | 233.8 |
[M+NH4]+ | 527.24866 | 229.1 |
[M+K]+ | 548.17800 | 226.1 |
[M+H-H2O]+ | 492.21210 | 216.7 |
[M+HCOO]- | 554.21304 | 244.2 |
[M+CH3COO]- | 568.22869 | 240.9 |
[M+Na-2H]- | 530.18951 | 229.3 |
[M]+ | 509.21429 | 236.8 |
[M]- | 509.21539 | 236.8 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.