CID 16077755

1-[2-[4-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenyl]phenoxy]ethyl]piperidine-4-carboxylic acid

Structural Information

Molecular Formula
C33H36Cl2N6O4S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C4=CC=C(C=C4)OCCN5CCC(CC5)C(=O)O)Cl)Cl
InChI
InChI=1S/C33H36Cl2N6O4S/c1-33(2,3)24-7-11-29(27(35)19-24)41-32(37-38-39-41)46-20-30(42)36-28-10-6-23(18-26(28)34)21-4-8-25(9-5-21)45-17-16-40-14-12-22(13-15-40)31(43)44/h4-11,18-19,22H,12-17,20H2,1-3H3,(H,36,42)(H,43,44)
InChIKey
NUZJYIYYDNCJAP-UHFFFAOYSA-N
Compound name
1-[2-[4-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]phenoxy]ethyl]piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.1896 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.19688 251.9
[M+Na]+ 705.17882 255.3
[M-H]- 681.18232 259.0
[M+NH4]+ 700.22342 246.8
[M+K]+ 721.15276 247.6
[M+H-H2O]+ 665.18686 239.3
[M+HCOO]- 727.18780 246.7
[M+CH3COO]- 741.20345 253.6
[M+Na-2H]- 703.16427 245.8
[M]+ 682.18905 257.0
[M]- 682.19015 257.0
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.