CID 121305180

Ezurpimtrostat

Structural Information

Molecular Formula
C25H31ClN4
SMILES
CC(C)(C)NC1CCN(CC1)C2=CC(=NC3=CC=CC=C32)NCC4=CC=C(C=C4)Cl
InChI
InChI=1S/C25H31ClN4/c1-25(2,3)29-20-12-14-30(15-13-20)23-16-24(28-22-7-5-4-6-21(22)23)27-17-18-8-10-19(26)11-9-18/h4-11,16,20,29H,12-15,17H2,1-3H3,(H,27,28)
InChIKey
QVXSJSXAVQJXOV-UHFFFAOYSA-N
Compound name
4-[4-(tert-butylamino)piperidin-1-yl]-N-[(4-chlorophenyl)methyl]quinolin-2-amine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

10
References

41
Patents

422.22372 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.23100 206.6
[M+Na]+ 445.21294 211.0
[M-H]- 421.21644 212.6
[M+NH4]+ 440.25754 214.8
[M+K]+ 461.18688 202.6
[M+H-H2O]+ 405.22098 194.9
[M+HCOO]- 467.22192 216.8
[M+CH3COO]- 481.23757 213.2
[M+Na-2H]- 443.19839 209.8
[M]+ 422.22317 204.2
[M]- 422.22427 204.2
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

patents stripe