CID 16077871

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

Structural Information

Molecular Formula
C28H30Cl2N6O5S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#CC(C)(C)OCC(=O)NCC(=O)O)Cl)Cl
InChI
InChI=1S/C28H30Cl2N6O5S/c1-27(2,3)18-7-9-22(20(30)13-18)36-26(33-34-35-36)42-16-24(38)32-21-8-6-17(12-19(21)29)10-11-28(4,5)41-15-23(37)31-14-25(39)40/h6-9,12-13H,14-16H2,1-5H3,(H,31,37)(H,32,38)(H,39,40)
InChIKey
IVNLPSZNSFCCCA-UHFFFAOYSA-N
Compound name
2-[[2-[4-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-2-methylbut-3-yn-2-yl]oxyacetyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.1376 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.14488 248.3
[M+Na]+ 655.12682 253.5
[M-H]- 631.13032 248.8
[M+NH4]+ 650.17142 246.2
[M+K]+ 671.10076 247.6
[M+H-H2O]+ 615.13486 232.8
[M+HCOO]- 677.13580 242.4
[M+CH3COO]- 691.15145 259.5
[M+Na-2H]- 653.11227 243.1
[M]+ 632.13705 250.0
[M]- 632.13815 250.0
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.