CID 3054293

71079-63-5

Structural Information

Molecular Formula
C22H27N5S
SMILES
CC1=NC2=CC=CC=C2C(=C1)NC(=NC3CCCCCCC3)NC4=NC=CS4
InChI
InChI=1S/C22H27N5S/c1-16-15-20(18-11-7-8-12-19(18)24-16)26-21(27-22-23-13-14-28-22)25-17-9-5-3-2-4-6-10-17/h7-8,11-15,17H,2-6,9-10H2,1H3,(H2,23,24,25,26,27)
InChIKey
IGVDAIQOVHTBCQ-UHFFFAOYSA-N
Compound name
2-cyclooctyl-1-(2-methylquinolin-4-yl)-3-(1,3-thiazol-2-yl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.19873 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.20601 173.2
[M+Na]+ 416.18795 176.8
[M-H]- 392.19145 177.1
[M+NH4]+ 411.23255 178.5
[M+K]+ 432.16189 174.9
[M+H-H2O]+ 376.19599 167.5
[M+HCOO]- 438.19693 180.6
[M+CH3COO]- 452.21258 176.3
[M+Na-2H]- 414.17340 172.2
[M]+ 393.19818 172.0
[M]- 393.19928 172.0
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.