CID 16078119

4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-n-(8-quinolyl)benzamide

Structural Information

Molecular Formula
C29H25Cl2N7O2S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C(=O)NC4=CC=CC5=C4N=CC=C5)Cl)Cl
InChI
InChI=1S/C29H25Cl2N7O2S/c1-29(2,3)19-10-12-24(21(31)15-19)38-28(35-36-37-38)41-16-25(39)33-22-11-9-18(14-20(22)30)27(40)34-23-8-4-6-17-7-5-13-32-26(17)23/h4-15H,16H2,1-3H3,(H,33,39)(H,34,40)
InChIKey
YPSMGRGILJJVRL-UHFFFAOYSA-N
Compound name
4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-N-quinolin-8-ylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

605.11676 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.12404 238.0
[M+Na]+ 628.10598 246.8
[M-H]- 604.10948 245.8
[M+NH4]+ 623.15058 238.0
[M+K]+ 644.07992 237.7
[M+H-H2O]+ 588.11402 226.2
[M+HCOO]- 650.11496 239.8
[M+CH3COO]- 664.13061 242.9
[M+Na-2H]- 626.09143 238.7
[M]+ 605.11621 246.5
[M]- 605.11731 246.5
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.