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]+ 394.206006 173.2
[M+Na]+ 416.187948 176.8
[M-H]- 392.191454 177.1
[M+NH4]+ 411.232553 178.5
[M+K]+ 432.161888 174.9
[M+H-H2O]+ 376.195990 167.5
[M+HCOO]- 438.196931 180.6
[M+CH3COO]- 452.212581 176.3
[M+Na-2H]- 414.173396 172.2
[M]+ 393.19818142 172.0
[M]- 393.19927858 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.