CID 16077758

Glycine, n-[2-[[3'-chloro-4'-[[[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino][1,1'-biphenyl]-4-yl]oxy]ethyl]-n-methyl-, methyl ester

Structural Information

Molecular Formula
C31H34Cl2N6O4S
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)OCCN(C)CC(=O)OC)Cl)Cl
InChI
InChI=1S/C31H34Cl2N6O4S/c1-31(2,3)22-9-13-27(25(33)17-22)39-30(35-36-37-39)44-19-28(40)34-26-12-8-21(16-24(26)32)20-6-10-23(11-7-20)43-15-14-38(4)18-29(41)42-5/h6-13,16-17H,14-15,18-19H2,1-5H3,(H,34,40)
InChIKey
MGDGAWXKWDNYQB-UHFFFAOYSA-N
Compound name
methyl 2-[2-[4-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]phenoxy]ethyl-methylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

656.17395 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.18123 251.0
[M+Na]+ 679.16317 256.0
[M-H]- 655.16667 260.0
[M+NH4]+ 674.20777 249.9
[M+K]+ 695.13711 250.1
[M+H-H2O]+ 639.17121 239.1
[M+HCOO]- 701.17215 253.5
[M+CH3COO]- 715.18780 269.9
[M+Na-2H]- 677.14862 247.1
[M]+ 656.17340 263.4
[M]- 656.17450 263.4
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.