CID 5277677

Carbamic acid, [4-amino-6-[[(2z)-2-(methylimino)-3-[methyl[4-(methylamino)phenyl]amino]propyl]amino]-5-nitro-2-pyridinyl]-, ethyl ester

Structural Information

Molecular Formula
C20H28N8O4
SMILES
CCOC(=O)NC1=NC(=C(C(=C1)N)[N+](=O)[O-])NCC(=NC)CN(C)C2=CC=C(C=C2)NC
InChI
InChI=1S/C20H28N8O4/c1-5-32-20(29)26-17-10-16(21)18(28(30)31)19(25-17)24-11-14(23-3)12-27(4)15-8-6-13(22-2)7-9-15/h6-10,22H,5,11-12H2,1-4H3,(H4,21,24,25,26,29)
InChIKey
LDFGRHJTRXFIGL-UHFFFAOYSA-N
Compound name
ethyl N-[4-amino-6-[[2-methylimino-3-[N-methyl-4-(methylamino)anilino]propyl]amino]-5-nitro-2-pyridinyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.22336 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.23064 201.2
[M+Na]+ 467.21258 201.7
[M-H]- 443.21608 208.4
[M+NH4]+ 462.25718 207.0
[M+K]+ 483.18652 197.0
[M+H-H2O]+ 427.22062 193.7
[M+HCOO]- 489.22156 228.8
[M+CH3COO]- 503.23721 246.0
[M+Na-2H]- 465.19803 205.4
[M]+ 444.22281 200.3
[M]- 444.22391 200.3
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.