CID 3054269

5-thiazolecarboxylic acid, 2-((n-cyclohexyl-n'-(2-methyl-4-quinolyl)amidino)amino)-, dihydrate

Structural Information

Molecular Formula
C21H23N5O2S
SMILES
CC1=NC2=CC=CC=C2C(=C1)NC(=NC3CCCCC3)NC4=NC=C(S4)C(=O)O
InChI
InChI=1S/C21H23N5O2S/c1-13-11-17(15-9-5-6-10-16(15)23-13)25-20(24-14-7-3-2-4-8-14)26-21-22-12-18(29-21)19(27)28/h5-6,9-12,14H,2-4,7-8H2,1H3,(H,27,28)(H2,22,23,24,25,26)
InChIKey
IHRFVIBQQHXUFW-UHFFFAOYSA-N
Compound name
2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

409.15726 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.16454 192.3
[M+Na]+ 432.14648 202.5
[M+NH4]+ 427.19108 198.9
[M+K]+ 448.12042 196.0
[M-H]- 408.14998 198.3
[M+Na-2H]- 430.13193 199.9
[M]+ 409.15671 195.5
[M]- 409.15781 195.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.