CID 16078110

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

Structural Information

Molecular Formula
C28H26Cl2N6O4S
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)CC(=O)O)Cl)Cl
InChI
InChI=1S/C28H26Cl2N6O4S/c1-28(2,3)18-7-11-23(21(30)14-18)36-27(33-34-35-36)41-15-24(37)32-22-10-6-17(13-20(22)29)26(40)31-19-8-4-16(5-9-19)12-25(38)39/h4-11,13-14H,12,15H2,1-3H3,(H,31,40)(H,32,37)(H,38,39)
InChIKey
WSQWGALHMMWDIZ-UHFFFAOYSA-N
Compound name
2-[4-[[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorobenzoyl]amino]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.1113 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.11858 237.0
[M+Na]+ 635.10052 242.8
[M-H]- 611.10402 244.1
[M+NH4]+ 630.14512 236.3
[M+K]+ 651.07446 235.5
[M+H-H2O]+ 595.10856 226.8
[M+HCOO]- 657.10950 237.9
[M+CH3COO]- 671.12515 257.7
[M+Na-2H]- 633.08597 234.0
[M]+ 612.11075 244.6
[M]- 612.11185 244.6
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.