CID 16077865

3-[[2-[3-[4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-phenyl]-1,1-dimethyl-prop-2-ynoxy]acetyl]amino]butanoic acid

Structural Information

Molecular Formula
C30H34Cl2N6O5S
SMILES
CC(CC(=O)O)NC(=O)COC(C)(C)C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C(C)(C)C)Cl)Cl
InChI
InChI=1S/C30H34Cl2N6O5S/c1-18(13-27(41)42)33-25(39)16-43-30(5,6)12-11-19-7-9-23(21(31)14-19)34-26(40)17-44-28-35-36-37-38(28)24-10-8-20(15-22(24)32)29(2,3)4/h7-10,14-15,18H,13,16-17H2,1-6H3,(H,33,39)(H,34,40)(H,41,42)
InChIKey
LLVHWGRZOJVNNX-UHFFFAOYSA-N
Compound name
3-[[2-[4-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-2-methylbut-3-yn-2-yl]oxyacetyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

660.1688 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.17608 253.3
[M+Na]+ 683.15802 257.4
[M-H]- 659.16152 253.6
[M+NH4]+ 678.20262 250.2
[M+K]+ 699.13196 251.9
[M+H-H2O]+ 643.16606 237.9
[M+HCOO]- 705.16700 246.1
[M+CH3COO]- 719.18265 265.0
[M+Na-2H]- 681.14347 246.9
[M]+ 660.16825 255.2
[M]- 660.16935 255.2
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.