CID 3054147

70919-95-8

Structural Information

Molecular Formula
C24H27N6O6
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC[N+]3=CC=C(C=C3)NC(=O)C4=CC(=C(C(=C4)OC)OC)OC
InChI
InChI=1S/C24H26N6O6/c1-27-21-19(23(32)28(2)24(27)33)30(14-25-21)11-10-29-8-6-16(7-9-29)26-22(31)15-12-17(34-3)20(36-5)18(13-15)35-4/h6-9,12-14H,10-11H2,1-5H3/p+1
InChIKey
ZRHUUPKSFHNIPY-UHFFFAOYSA-O
Compound name
N-[1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]pyridin-1-ium-4-yl]-3,4,5-trimethoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.19922 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.20650 222.9
[M+Na]+ 518.18844 233.3
[M-H]- 494.19194 229.8
[M+NH4]+ 513.23304 225.5
[M+K]+ 534.16238 222.5
[M+H-H2O]+ 478.19648 212.7
[M+HCOO]- 540.19742 240.3
[M+CH3COO]- 554.21307 238.1
[M+Na-2H]- 516.17389 225.5
[M]+ 495.19867 232.2
[M]- 495.19977 232.2
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.