CID 3054265

71079-21-5

Structural Information

Molecular Formula
C22H27N5S
SMILES
CC1=NC2=CC=CC=C2C(=C1)NC(=NC3CCCCC3)NC4=NC(=C(S4)C)C
InChI
InChI=1S/C22H27N5S/c1-14-13-20(18-11-7-8-12-19(18)23-14)26-21(25-17-9-5-4-6-10-17)27-22-24-15(2)16(3)28-22/h7-8,11-13,17H,4-6,9-10H2,1-3H3,(H2,23,24,25,26,27)
InChIKey
VRDSDSOADAUDMD-UHFFFAOYSA-N
Compound name
2-cyclohexyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-methylquinolin-4-yl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.19873 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.20601 192.4
[M+Na]+ 416.18795 198.5
[M-H]- 392.19145 201.4
[M+NH4]+ 411.23255 204.4
[M+K]+ 432.16189 191.6
[M+H-H2O]+ 376.19599 182.2
[M+HCOO]- 438.19693 209.4
[M+CH3COO]- 452.21258 201.4
[M+Na-2H]- 414.17340 193.6
[M]+ 393.19818 192.0
[M]- 393.19928 192.0
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.