CID 64487

72042-02-5

Structural Information

Molecular Formula
C24H27N5S
SMILES
CC1=NC2=CC=CC=C2C(=C1)NC(=NC34CC5CC(C3)CC(C5)C4)NC6=NC=CS6
InChI
InChI=1S/C24H27N5S/c1-15-8-21(19-4-2-3-5-20(19)26-15)27-22(28-23-25-6-7-30-23)29-24-12-16-9-17(13-24)11-18(10-16)14-24/h2-8,16-18H,9-14H2,1H3,(H2,25,26,27,28,29)
InChIKey
WQLJPDHETNRRQI-UHFFFAOYSA-N
Compound name
2-(1-adamantyl)-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

417.19873 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.20601 174.7
[M+Na]+ 440.18795 176.4
[M-H]- 416.19145 174.8
[M+NH4]+ 435.23255 191.8
[M+K]+ 456.16189 171.4
[M+H-H2O]+ 400.19599 164.5
[M+HCOO]- 462.19693 180.0
[M+CH3COO]- 476.21258 180.9
[M+Na-2H]- 438.17340 186.6
[M]+ 417.19818 177.7
[M]- 417.19928 177.7
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.