CID 3055177

72045-77-3

Structural Information

Molecular Formula
C28H28N4O2S
SMILES
CC1=CC=CC=C1NC(=S)NC(=O)C(CC(C)C)N2C(=NC3=CC=CC=C3C2=O)C4=CC=CC=C4
InChI
InChI=1S/C28H28N4O2S/c1-18(2)17-24(26(33)31-28(35)30-22-15-9-7-11-19(22)3)32-25(20-12-5-4-6-13-20)29-23-16-10-8-14-21(23)27(32)34/h4-16,18,24H,17H2,1-3H3,(H2,30,31,33,35)
InChIKey
HZBCSJCCLLDNBN-UHFFFAOYSA-N
Compound name
4-methyl-N-[(2-methylphenyl)carbamothioyl]-2-(4-oxo-2-phenylquinazolin-3-yl)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.1933 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.20058 214.3
[M+Na]+ 507.18252 227.8
[M+NH4]+ 502.22712 220.1
[M+K]+ 523.15646 218.3
[M-H]- 483.18602 220.7
[M+Na-2H]- 505.16797 223.1
[M]+ 484.19275 218.4
[M]- 484.19385 218.4
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.