CID 16078157

4-[[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenyl]carbamoylamino]benzoic acid

Structural Information

Molecular Formula
C27H25Cl2N7O4S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)NC(=O)NC4=CC=C(C=C4)C(=O)O)Cl)Cl
InChI
InChI=1S/C27H25Cl2N7O4S/c1-27(2,3)16-6-11-22(20(29)12-16)36-26(33-34-35-36)41-14-23(37)32-21-10-9-18(13-19(21)28)31-25(40)30-17-7-4-15(5-8-17)24(38)39/h4-13H,14H2,1-3H3,(H,32,37)(H,38,39)(H2,30,31,40)
InChIKey
IOJNGSMGFAYJAY-UHFFFAOYSA-N
Compound name
4-[[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]carbamoylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

613.10657 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.11385 236.0
[M+Na]+ 636.09579 241.4
[M-H]- 612.09929 243.4
[M+NH4]+ 631.14039 235.1
[M+K]+ 652.06973 234.5
[M+H-H2O]+ 596.10383 226.1
[M+HCOO]- 658.10477 238.4
[M+CH3COO]- 672.12042 259.7
[M+Na-2H]- 634.08124 234.8
[M]+ 613.10602 242.7
[M]- 613.10712 242.7
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.