CID 16078115

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

Structural Information

Molecular Formula
C30H31Cl2N7O3S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C(=O)NC4=CC=C(C=C4)N5CCOCC5)Cl)Cl
InChI
InChI=1S/C30H31Cl2N7O3S/c1-30(2,3)20-5-11-26(24(32)17-20)39-29(35-36-37-39)43-18-27(40)34-25-10-4-19(16-23(25)31)28(41)33-21-6-8-22(9-7-21)38-12-14-42-15-13-38/h4-11,16-17H,12-15,18H2,1-3H3,(H,33,41)(H,34,40)
InChIKey
NGPBMEIAYNWWPQ-UHFFFAOYSA-N
Compound name
4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-N-(4-morpholin-4-ylphenyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

639.1586 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.16588 245.1
[M+Na]+ 662.14782 249.6
[M-H]- 638.15132 254.2
[M+NH4]+ 657.19242 240.9
[M+K]+ 678.12176 242.8
[M+H-H2O]+ 622.15586 232.3
[M+HCOO]- 684.15680 242.2
[M+CH3COO]- 698.17245 248.0
[M+Na-2H]- 660.13327 241.4
[M]+ 639.15805 249.1
[M]- 639.15915 249.1
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.