CID 3069597

2-amino-4-methoxy-n-(8-(m-nitrobenzyl)-3-beta-nortropanyl)-5-pyrimidinecarboxamide maleate

Structural Information

Molecular Formula
C20H24N6O4
SMILES
COC1=NC(=NC=C1C(=O)NC2CC3CCC(C2)N3CC4=CC(=CC=C4)[N+](=O)[O-])N
InChI
InChI=1S/C20H24N6O4/c1-30-19-17(10-22-20(21)24-19)18(27)23-13-8-14-5-6-15(9-13)25(14)11-12-3-2-4-16(7-12)26(28)29/h2-4,7,10,13-15H,5-6,8-9,11H2,1H3,(H,23,27)(H2,21,22,24)
InChIKey
WDEAHCBONODFRM-UHFFFAOYSA-N
Compound name
2-amino-4-methoxy-N-[8-[(3-nitrophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.1859 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.19318 191.9
[M+Na]+ 435.17512 194.1
[M-H]- 411.17862 196.3
[M+NH4]+ 430.21972 199.1
[M+K]+ 451.14906 185.8
[M+H-H2O]+ 395.18316 185.3
[M+HCOO]- 457.18410 207.8
[M+CH3COO]- 471.19975 224.4
[M+Na-2H]- 433.16057 195.8
[M]+ 412.18535 187.2
[M]- 412.18645 187.2
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.