CID 16077752

[1,1'-biphenyl]-4-acetic acid, 3'-chloro-4'-[[[[1-[2-chloro-4-isopropyl-6-(trifluoromethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]-

Structural Information

Molecular Formula
C27H22Cl2F3N5O3S
SMILES
CC(C)C1=CC(=C(C(=C1)Cl)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C4=CC=C(C=C4)CC(=O)O)Cl)C(F)(F)F
InChI
InChI=1S/C27H22Cl2F3N5O3S/c1-14(2)18-10-19(27(30,31)32)25(21(29)12-18)37-26(34-35-36-37)41-13-23(38)33-22-8-7-17(11-20(22)28)16-5-3-15(4-6-16)9-24(39)40/h3-8,10-12,14H,9,13H2,1-2H3,(H,33,38)(H,39,40)
InChIKey
FKVRESOVUANYIJ-UHFFFAOYSA-N
Compound name
2-[4-[3-chloro-4-[[2-[1-[2-chloro-4-propan-2-yl-6-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylacetyl]amino]phenyl]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

623.0773 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.08458 233.0
[M+Na]+ 646.06652 241.2
[M-H]- 622.07002 236.4
[M+NH4]+ 641.11112 232.5
[M+K]+ 662.04046 232.1
[M+H-H2O]+ 606.07456 220.4
[M+HCOO]- 668.07550 229.8
[M+CH3COO]- 682.09115 257.4
[M+Na-2H]- 644.05197 226.9
[M]+ 623.07675 238.3
[M]- 623.07785 238.3
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.