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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.21484 Da
Monoisotopic Mass

1.3
XlogP (predicted)

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
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.