CID 5276022

1h-benzimidazole-5-carboxylic acid, 1-cyclohexyl-2-[4-[[2-[[(1,1-dimethylethoxy)iminomethyl]amino]ethyl]amino]-2-phenyl-6-quinolinyl]-

Structural Information

Molecular Formula
C36H40N6O3
SMILES
CC(C)(C)OC(=NCCNC1=CC(=NC2=C1C=C(C=C2)C3=NC4=C(N3C5CCCCC5)C=CC(=C4)C(=O)O)C6=CC=CC=C6)N
InChI
InChI=1S/C36H40N6O3/c1-36(2,3)45-35(37)39-19-18-38-30-22-29(23-10-6-4-7-11-23)40-28-16-14-24(20-27(28)30)33-41-31-21-25(34(43)44)15-17-32(31)42(33)26-12-8-5-9-13-26/h4,6-7,10-11,14-17,20-22,26H,5,8-9,12-13,18-19H2,1-3H3,(H2,37,39)(H,38,40)(H,43,44)
InChIKey
KTZDQRGSZRACHM-UHFFFAOYSA-N
Compound name
2-[4-[2-[[amino-[(2-methylpropan-2-yl)oxy]methylidene]amino]ethylamino]-2-phenylquinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.31616 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.32344 244.3
[M+Na]+ 627.30538 245.5
[M-H]- 603.30888 253.2
[M+NH4]+ 622.34998 243.9
[M+K]+ 643.27932 238.9
[M+H-H2O]+ 587.31342 230.6
[M+HCOO]- 649.31436 255.8
[M+CH3COO]- 663.33001 247.2
[M+Na-2H]- 625.29083 244.3
[M]+ 604.31561 242.4
[M]- 604.31671 242.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.