CID 16078088

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

Structural Information

Molecular Formula
C23H24Cl2N6O5S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)OCC(=O)NCC(=O)O)Cl)Cl
InChI
InChI=1S/C23H24Cl2N6O5S/c1-23(2,3)13-4-7-18(16(25)8-13)31-22(28-29-30-31)37-12-20(33)27-17-6-5-14(9-15(17)24)36-11-19(32)26-10-21(34)35/h4-9H,10-12H2,1-3H3,(H,26,32)(H,27,33)(H,34,35)
InChIKey
MBGOGYFWGPKPGV-UHFFFAOYSA-N
Compound name
2-[[2-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenoxy]acetyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.0906 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.09788 224.1
[M+Na]+ 589.07982 229.8
[M-H]- 565.08332 228.4
[M+NH4]+ 584.12442 225.6
[M+K]+ 605.05376 224.0
[M+H-H2O]+ 549.08786 215.2
[M+HCOO]- 611.08880 225.7
[M+CH3COO]- 625.10445 248.5
[M+Na-2H]- 587.06527 221.8
[M]+ 566.09005 233.1
[M]- 566.09115 233.1
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.