CID 16077785

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

Structural Information

Molecular Formula
C28H27Cl2N5O4S
SMILES
CC1=C(C=CC(=C1)OCC(=O)O)C2=CC(=C(C=C2)NC(=O)CSC3=NN=NN3C4=C(C=C(C=C4)C(C)(C)C)Cl)Cl
InChI
InChI=1S/C28H27Cl2N5O4S/c1-16-11-19(39-14-26(37)38)7-8-20(16)17-5-9-23(21(29)12-17)31-25(36)15-40-27-32-33-34-35(27)24-10-6-18(13-22(24)30)28(2,3)4/h5-13H,14-15H2,1-4H3,(H,31,36)(H,37,38)
InChIKey
GUQYLCQEXRQFHJ-UHFFFAOYSA-N
Compound name
2-[4-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-3-methylphenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

599.1161 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.12338 236.8
[M+Na]+ 622.10532 244.3
[M-H]- 598.10882 244.0
[M+NH4]+ 617.14992 237.3
[M+K]+ 638.07926 236.8
[M+H-H2O]+ 582.11336 226.4
[M+HCOO]- 644.11430 237.2
[M+CH3COO]- 658.12995 254.2
[M+Na-2H]- 620.09077 232.4
[M]+ 599.11555 246.4
[M]- 599.11665 246.4
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.