CID 430930

Schembl13327572

Structural Information

Molecular Formula
C18H25N5O2
SMILES
CCOC(=O)NC1=NC(=C(C(=C1)NCCCCC2=CC=CC=C2)N)N
InChI
InChI=1S/C18H25N5O2/c1-2-25-18(24)23-15-12-14(16(19)17(20)22-15)21-11-7-6-10-13-8-4-3-5-9-13/h3-5,8-9,12H,2,6-7,10-11,19H2,1H3,(H4,20,21,22,23,24)
InChIKey
XUUFWCIBQWQOSJ-UHFFFAOYSA-N
Compound name
ethyl N-[5,6-diamino-4-(4-phenylbutylamino)pyridin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

343.20084 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.20812 182.2
[M+Na]+ 366.19006 186.3
[M-H]- 342.19356 186.5
[M+NH4]+ 361.23466 192.6
[M+K]+ 382.16400 182.1
[M+H-H2O]+ 326.19810 172.0
[M+HCOO]- 388.19904 206.4
[M+CH3COO]- 402.21469 222.7
[M+Na-2H]- 364.17551 184.8
[M]+ 343.20029 181.0
[M]- 343.20139 181.0
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

patents stripe