CID 16078124

3-[[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-benzoyl]amino]butanoic acid

Structural Information

Molecular Formula
C24H26Cl2N6O4S
SMILES
CC(CC(=O)O)NC(=O)C1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C(C)(C)C)Cl)Cl
InChI
InChI=1S/C24H26Cl2N6O4S/c1-13(9-21(34)35)27-22(36)14-5-7-18(16(25)10-14)28-20(33)12-37-23-29-30-31-32(23)19-8-6-15(11-17(19)26)24(2,3)4/h5-8,10-11,13H,9,12H2,1-4H3,(H,27,36)(H,28,33)(H,34,35)
InChIKey
VSMVMMXXOMUBOS-UHFFFAOYSA-N
Compound name
3-[[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorobenzoyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.1113 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.11858 225.1
[M+Na]+ 587.10052 230.4
[M-H]- 563.10402 229.3
[M+NH4]+ 582.14512 226.7
[M+K]+ 603.07446 224.3
[M+H-H2O]+ 547.10856 216.4
[M+HCOO]- 609.10950 225.2
[M+CH3COO]- 623.12515 250.0
[M+Na-2H]- 585.08597 221.2
[M]+ 564.11075 232.7
[M]- 564.11185 232.7
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.