CID 16078022

1-[2-[[3-[4-[[2-[1-(5-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenyl]-1,1-dimethyl-prop-2-ynyl]amino]-2-oxo-ethyl]piperidine-4-carboxylic acid

Structural Information

Molecular Formula
C32H37Cl2N7O4S
SMILES
CC(C)(C)C1=CC(=C(C=C1)Cl)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#CC(C)(C)NC(=O)CN4CCC(CC4)C(=O)O)Cl
InChI
InChI=1S/C32H37Cl2N7O4S/c1-31(2,3)22-7-8-23(33)26(17-22)41-30(37-38-39-41)46-19-28(43)35-25-9-6-20(16-24(25)34)10-13-32(4,5)36-27(42)18-40-14-11-21(12-15-40)29(44)45/h6-9,16-17,21H,11-12,14-15,18-19H2,1-5H3,(H,35,43)(H,36,42)(H,44,45)
InChIKey
DSAUFKBLFZALKL-UHFFFAOYSA-N
Compound name
1-[2-[[4-[4-[[2-[1-(5-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-2-methylbut-3-yn-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

685.2005 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.20778 257.2
[M+Na]+ 708.18972 260.4
[M-H]- 684.19322 257.7
[M+NH4]+ 703.23432 251.5
[M+K]+ 724.16366 253.0
[M+H-H2O]+ 668.19776 240.4
[M+HCOO]- 730.19870 246.2
[M+CH3COO]- 744.21435 268.5
[M+Na-2H]- 706.17517 249.9
[M]+ 685.19995 254.0
[M]- 685.20105 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.