CID 16077856

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]-n-(2-furylmethyl)acetamide

Structural Information

Molecular Formula
C31H32Cl2N6O4S
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)NCC4=CC=CO4)Cl)Cl
InChI
InChI=1S/C31H32Cl2N6O4S/c1-30(2,3)21-9-11-26(24(33)16-21)39-29(36-37-38-39)44-19-28(41)35-25-10-8-20(15-23(25)32)12-13-31(4,5)43-18-27(40)34-17-22-7-6-14-42-22/h6-11,14-16H,17-19H2,1-5H3,(H,34,40)(H,35,41)
InChIKey
HYFJEMLOYHBWQJ-UHFFFAOYSA-N
Compound name
2-[4-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-2-methylbut-3-yn-2-yl]oxy-N-(furan-2-ylmethyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.15826 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.16554 260.7
[M+Na]+ 677.14748 268.1
[M-H]- 653.15098 265.5
[M+NH4]+ 672.19208 258.8
[M+K]+ 693.12142 261.4
[M+H-H2O]+ 637.15552 243.6
[M+HCOO]- 699.15646 257.6
[M+CH3COO]- 713.17211 262.7
[M+Na-2H]- 675.13293 254.5
[M]+ 654.15771 264.7
[M]- 654.15881 264.7
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.