CID 9831444

Bulaquine

Structural Information

Molecular Formula
C21H27N3O3
SMILES
CC(CCCN/C(=C\1/CCOC1=O)/C)NC2=C3C(=CC(=C2)OC)C=CC=N3
InChI
InChI=1S/C21H27N3O3/c1-14(6-4-9-22-15(2)18-8-11-27-21(18)25)24-19-13-17(26-3)12-16-7-5-10-23-20(16)19/h5,7,10,12-14,22,24H,4,6,8-9,11H2,1-3H3/b18-15-
InChIKey
ADCOUXIGWFEYJP-SDXDJHTJSA-N
Compound name
(3Z)-3-[1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]ethylidene]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

22
References

26
Patents

369.20523 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.212506 191.2
[M+Na]+ 392.194448 194.6
[M-H]- 368.197954 197.1
[M+NH4]+ 387.239053 202.5
[M+K]+ 408.168388 191.5
[M+H-H2O]+ 352.202490 182.0
[M+HCOO]- 414.203431 209.5
[M+CH3COO]- 428.219081 223.3
[M+Na-2H]- 390.179896 191.4
[M]+ 369.20468142 191.8
[M]- 369.20577858 191.8
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