CID 16078045

1-[2-[[3-[4-[[2-[1-(3-bromo-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
C32H36BrCl2N7O4S
SMILES
CC(C)(C)C1=CC(=C(C(=C1)Br)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/C32H36BrCl2N7O4S/c1-31(2,3)21-15-22(33)28(35)25(16-21)42-30(38-39-40-42)47-18-27(44)36-24-7-6-19(14-23(24)34)8-11-32(4,5)37-26(43)17-41-12-9-20(10-13-41)29(45)46/h6-7,14-16,20H,9-10,12-13,17-18H2,1-5H3,(H,36,44)(H,37,43)(H,45,46)
InChIKey
ITJLGRKLNQIEGL-UHFFFAOYSA-N
Compound name
1-[2-[[4-[4-[[2-[1-(3-bromo-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

763.11096 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.11824 249.2
[M+Na]+ 786.10018 255.8
[M-H]- 762.10368 251.4
[M+NH4]+ 781.14478 245.7
[M+K]+ 802.07412 241.8
[M+H-H2O]+ 746.10822 239.4
[M+HCOO]- 808.10916 240.1
[M+CH3COO]- 822.12481 272.4
[M+Na-2H]- 784.08563 244.0
[M]+ 763.11041 262.5
[M]- 763.11151 262.5
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.