CID 16078099

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

Structural Information

Molecular Formula
C29H34Cl2N6O5S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)OCC(=O)NCC4CCC(CC4)C(=O)O)Cl)Cl
InChI
InChI=1S/C29H34Cl2N6O5S/c1-29(2,3)19-8-11-24(22(31)12-19)37-28(34-35-36-37)43-16-26(39)33-23-10-9-20(13-21(23)30)42-15-25(38)32-14-17-4-6-18(7-5-17)27(40)41/h8-13,17-18H,4-7,14-16H2,1-3H3,(H,32,38)(H,33,39)(H,40,41)
InChIKey
DHZHSJUCDHBCDD-UHFFFAOYSA-N
Compound name
4-[[[2-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenoxy]acetyl]amino]methyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.1688 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.17608 242.8
[M+Na]+ 671.15802 244.9
[M-H]- 647.16152 248.6
[M+NH4]+ 666.20262 240.4
[M+K]+ 687.13196 239.1
[M+H-H2O]+ 631.16606 232.8
[M+HCOO]- 693.16700 239.7
[M+CH3COO]- 707.18265 263.9
[M+Na-2H]- 669.14347 237.8
[M]+ 648.16825 248.2
[M]- 648.16935 248.2
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.