CID 160776

Bispyroquine

Structural Information

Molecular Formula
C25H29ClN4O
SMILES
C1CCN(C1)CC2=CC(=CC(=C2O)CN3CCCC3)NC4=C5C=CC(=CC5=NC=C4)Cl
InChI
InChI=1S/C25H29ClN4O/c26-20-5-6-22-23(7-8-27-24(22)15-20)28-21-13-18(16-29-9-1-2-10-29)25(31)19(14-21)17-30-11-3-4-12-30/h5-8,13-15,31H,1-4,9-12,16-17H2,(H,27,28)
InChIKey
UNJNCKMZXXZIBE-UHFFFAOYSA-N
Compound name
4-[(7-chloroquinolin-4-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

39
Patents

436.203 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.21028 206.3
[M+Na]+ 459.19222 211.2
[M-H]- 435.19572 213.8
[M+NH4]+ 454.23682 215.4
[M+K]+ 475.16616 202.3
[M+H-H2O]+ 419.20026 194.5
[M+HCOO]- 481.20120 216.0
[M+CH3COO]- 495.21685 212.9
[M+Na-2H]- 457.17767 202.0
[M]+ 436.20245 203.3
[M]- 436.20355 203.3
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