CID 16077783

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

Structural Information

Molecular Formula
C27H24Cl3N5O4S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C4=C(C=C(C=C4)OCC(=O)O)Cl)Cl)Cl
InChI
InChI=1S/C27H24Cl3N5O4S/c1-27(2,3)16-5-9-23(21(30)11-16)35-26(32-33-34-35)40-14-24(36)31-22-8-4-15(10-20(22)29)18-7-6-17(12-19(18)28)39-13-25(37)38/h4-12H,13-14H2,1-3H3,(H,31,36)(H,37,38)
InChIKey
IEMHGIYGJUZJRB-UHFFFAOYSA-N
Compound name
2-[4-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-3-chlorophenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

619.06146 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.06874 234.1
[M+Na]+ 642.05068 241.7
[M-H]- 618.05418 240.3
[M+NH4]+ 637.09528 234.2
[M+K]+ 658.02462 234.7
[M+H-H2O]+ 602.05872 224.0
[M+HCOO]- 664.05966 229.8
[M+CH3COO]- 678.07531 254.5
[M+Na-2H]- 640.03613 229.6
[M]+ 619.06091 243.5
[M]- 619.06201 243.5
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.