CID 5277418

Carbamic acid, [6-amino-4-[[2-(1,3-benzodioxol-5-yl)-1-methylpropyl]amino]-5-nitro-2-pyridinyl]-, ethyl ester

Structural Information

Molecular Formula
C19H23N5O6
SMILES
CCOC(=O)NC1=NC(=C(C(=C1)NC(C)C(C)C2=CC3=C(C=C2)OCO3)[N+](=O)[O-])N
InChI
InChI=1S/C19H23N5O6/c1-4-28-19(25)23-16-8-13(17(24(26)27)18(20)22-16)21-11(3)10(2)12-5-6-14-15(7-12)30-9-29-14/h5-8,10-11H,4,9H2,1-3H3,(H4,20,21,22,23,25)
InChIKey
ZCIIQEGTDRTEDL-UHFFFAOYSA-N
Compound name
ethyl N-[6-amino-4-[3-(1,3-benzodioxol-5-yl)butan-2-ylamino]-5-nitropyridin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.16483 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.17211 197.6
[M+Na]+ 440.15405 199.6
[M-H]- 416.15755 204.6
[M+NH4]+ 435.19865 203.9
[M+K]+ 456.12799 195.9
[M+H-H2O]+ 400.16209 192.5
[M+HCOO]- 462.16303 217.1
[M+CH3COO]- 476.17868 227.9
[M+Na-2H]- 438.13950 201.3
[M]+ 417.16428 198.0
[M]- 417.16538 198.0
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.