CID 16078091

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

Structural Information

Molecular Formula
C29H28Cl2N6O5S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)OCC(=O)NC4=CC=C(C=C4)CC(=O)O)Cl)Cl
InChI
InChI=1S/C29H28Cl2N6O5S/c1-29(2,3)18-6-11-24(22(31)13-18)37-28(34-35-36-37)43-16-26(39)33-23-10-9-20(14-21(23)30)42-15-25(38)32-19-7-4-17(5-8-19)12-27(40)41/h4-11,13-14H,12,15-16H2,1-3H3,(H,32,38)(H,33,39)(H,40,41)
InChIKey
RTACMLOFRZBIGE-UHFFFAOYSA-N
Compound name
2-[4-[[2-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenoxy]acetyl]amino]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.1219 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.12918 241.8
[M+Na]+ 665.11112 246.6
[M-H]- 641.11462 248.8
[M+NH4]+ 660.15572 239.8
[M+K]+ 681.08506 240.2
[M+H-H2O]+ 625.11916 231.4
[M+HCOO]- 687.12010 242.6
[M+CH3COO]- 701.13575 262.5
[M+Na-2H]- 663.09657 239.1
[M]+ 642.12135 250.9
[M]- 642.12245 250.9
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.