CID 16077945

1-piperazineacetamide, n-[3-[3-chloro-4-[[2-[[1-(2-chloro-4-cyclopropylphenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-1,1-dimethyl-2-propynyl]-4-[2-(1h-pyrrol-1-yl)ethyl]-

Structural Information

Molecular Formula
C35H39Cl2N9O2S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)NC(=O)CN5CCN(CC5)CCN6C=CC=C6
InChI
InChI=1S/C35H39Cl2N9O2S/c1-35(2,39-32(47)23-45-19-17-44(18-20-45)16-15-43-13-3-4-14-43)12-11-25-5-9-30(28(36)21-25)38-33(48)24-49-34-40-41-42-46(34)31-10-8-27(22-29(31)37)26-6-7-26/h3-5,8-10,13-14,21-22,26H,6-7,15-20,23-24H2,1-2H3,(H,38,48)(H,39,47)
InChIKey
PYVIAQATSVLDFT-UHFFFAOYSA-N
Compound name
N-[4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2-methylbut-3-yn-2-yl]-2-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

719.2324 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.23968 247.2
[M+Na]+ 742.22162 256.5
[M-H]- 718.22512 251.8
[M+NH4]+ 737.26622 238.2
[M+K]+ 758.19556 242.8
[M+H-H2O]+ 702.22966 231.5
[M+HCOO]- 764.23060 242.3
[M+CH3COO]- 778.24625 247.5
[M+Na-2H]- 740.20707 240.0
[M]+ 719.23185 247.9
[M]- 719.23295 247.9
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.