CID 16078175

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

Structural Information

Molecular Formula
C27H24Cl2N6O4S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)NC(=O)C4=CC(=CC=C4)C(=O)O)Cl)Cl
InChI
InChI=1S/C27H24Cl2N6O4S/c1-27(2,3)17-7-10-22(20(29)12-17)35-26(32-33-34-35)40-14-23(36)31-21-9-8-18(13-19(21)28)30-24(37)15-5-4-6-16(11-15)25(38)39/h4-13H,14H2,1-3H3,(H,30,37)(H,31,36)(H,38,39)
InChIKey
SYVDJMKJYNFVMH-UHFFFAOYSA-N
Compound name
3-[[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.0957 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.10298 233.3
[M+Na]+ 621.08492 239.5
[M-H]- 597.08842 240.6
[M+NH4]+ 616.12952 233.2
[M+K]+ 637.05886 232.4
[M+H-H2O]+ 581.09296 223.3
[M+HCOO]- 643.09390 234.5
[M+CH3COO]- 657.10955 255.1
[M+Na-2H]- 619.07037 230.7
[M]+ 598.09515 240.6
[M]- 598.09625 240.6
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.