CID 16077859

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-pyrazin-2-yl-acetamide

Structural Information

Molecular Formula
C30H30Cl2N8O3S
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)NC4=NC=CN=C4)Cl)Cl
InChI
InChI=1S/C30H30Cl2N8O3S/c1-29(2,3)20-7-9-24(22(32)15-20)40-28(37-38-39-40)44-18-27(42)35-23-8-6-19(14-21(23)31)10-11-30(4,5)43-17-26(41)36-25-16-33-12-13-34-25/h6-9,12-16H,17-18H2,1-5H3,(H,35,42)(H,34,36,41)
InChIKey
NHUGVUQBEZRRLF-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-pyrazin-2-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.1539 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.16118 250.5
[M+Na]+ 675.14312 256.5
[M-H]- 651.14662 251.2
[M+NH4]+ 670.18772 245.2
[M+K]+ 691.11706 248.4
[M+H-H2O]+ 635.15116 231.5
[M+HCOO]- 697.15210 243.6
[M+CH3COO]- 711.16775 263.0
[M+Na-2H]- 673.12857 246.7
[M]+ 652.15335 250.7
[M]- 652.15445 250.7
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.