CID 15956703

Chembl207920

Structural Information

Molecular Formula
C24H30ClN7O2S
SMILES
CC1=CC(=C(C(=C1)C)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C(=O)NCCCN(C)C)Cl)C
InChI
InChI=1S/C24H30ClN7O2S/c1-15-11-16(2)22(17(3)12-15)32-24(28-29-30-32)35-14-21(33)27-20-8-7-18(13-19(20)25)23(34)26-9-6-10-31(4)5/h7-8,11-13H,6,9-10,14H2,1-5H3,(H,26,34)(H,27,33)
InChIKey
OXTPSDDMJCCDJL-UHFFFAOYSA-N
Compound name
3-chloro-N-[3-(dimethylamino)propyl]-4-[[2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

515.187 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.19428 224.4
[M+Na]+ 538.17622 231.0
[M-H]- 514.17972 231.3
[M+NH4]+ 533.22082 228.8
[M+K]+ 554.15016 224.2
[M+H-H2O]+ 498.18426 213.5
[M+HCOO]- 560.18520 235.0
[M+CH3COO]- 574.20085 253.0
[M+Na-2H]- 536.16167 220.2
[M]+ 515.18645 233.1
[M]- 515.18755 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.