CID 16077924

2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[3-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]but-1-ynyl]phenyl]acetamide

Structural Information

Molecular Formula
C30H35Cl2N7O2S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)OCCN5CCN(CC5)C
InChI
InChI=1S/C30H35Cl2N7O2S/c1-30(2,41-17-16-38-14-12-37(3)13-15-38)11-10-21-4-8-26(24(31)18-21)33-28(40)20-42-29-34-35-36-39(29)27-9-7-23(19-25(27)32)22-5-6-22/h4,7-9,18-19,22H,5-6,12-17,20H2,1-3H3,(H,33,40)
InChIKey
NUZCEBSQZYYKKH-UHFFFAOYSA-N
Compound name
2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[3-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]but-1-ynyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

627.195 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.20228 234.0
[M+Na]+ 650.18422 244.9
[M-H]- 626.18772 237.1
[M+NH4]+ 645.22882 228.2
[M+K]+ 666.15816 231.6
[M+H-H2O]+ 610.19226 218.3
[M+HCOO]- 672.19320 228.3
[M+CH3COO]- 686.20885 235.8
[M+Na-2H]- 648.16967 227.8
[M]+ 627.19445 234.7
[M]- 627.19555 234.7
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.