CID 5277425

Carbamic acid, [5,6-diamino-4-[(1,2-dimethylhexyl)methylamino]-2-pyridinyl]-, ethyl ester

Structural Information

Molecular Formula
C17H31N5O2
SMILES
CCCCC(C)C(C)N(C)C1=CC(=NC(=C1N)N)NC(=O)OCC
InChI
InChI=1S/C17H31N5O2/c1-6-8-9-11(3)12(4)22(5)13-10-14(20-16(19)15(13)18)21-17(23)24-7-2/h10-12H,6-9,18H2,1-5H3,(H3,19,20,21,23)
InChIKey
KDUWOBIIAHCJKB-UHFFFAOYSA-N
Compound name
ethyl N-[5,6-diamino-4-[methyl(3-methylheptan-2-yl)amino]-2-pyridinyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.24777 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.25505 187.7
[M+Na]+ 360.23699 190.7
[M-H]- 336.24049 190.1
[M+NH4]+ 355.28159 199.3
[M+K]+ 376.21093 190.0
[M+H-H2O]+ 320.24503 178.5
[M+HCOO]- 382.24597 209.2
[M+CH3COO]- 396.26162 228.9
[M+Na-2H]- 358.22244 184.5
[M]+ 337.24722 188.5
[M]- 337.24832 188.5
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.