CID 16077854

2-(methylamino)ethyl 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]acetate

Structural Information

Molecular Formula
C29H34Cl2N6O4S
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)OCCNC)Cl)Cl
InChI
InChI=1S/C29H34Cl2N6O4S/c1-28(2,3)20-8-10-24(22(31)16-20)37-27(34-35-36-37)42-18-25(38)33-23-9-7-19(15-21(23)30)11-12-29(4,5)41-17-26(39)40-14-13-32-6/h7-10,15-16,32H,13-14,17-18H2,1-6H3,(H,33,38)
InChIKey
KWTNZXMQIVRMPN-UHFFFAOYSA-N
Compound name
2-(methylamino)ethyl 2-[4-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-2-methylbut-3-yn-2-yl]oxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.17395 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.18123 250.8
[M+Na]+ 655.16317 256.6
[M-H]- 631.16667 251.9
[M+NH4]+ 650.20777 249.5
[M+K]+ 671.13711 249.9
[M+H-H2O]+ 615.17121 234.2
[M+HCOO]- 677.17215 246.2
[M+CH3COO]- 691.18780 261.6
[M+Na-2H]- 653.14862 245.6
[M]+ 632.17340 254.0
[M]- 632.17450 254.0
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.