CID 16078064

3-butynamide, 4-[3-chloro-4-[[[[1-[2-chloro-4-(cyclopropylmethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-n-[3-(dimethylamino)propyl]-2,2-dimethyl-

Structural Information

Molecular Formula
C30H35Cl2N7O2S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)CC4CC4)Cl)Cl)C(=O)NCCCN(C)C
InChI
InChI=1S/C30H35Cl2N7O2S/c1-30(2,28(41)33-14-5-15-38(3)4)13-12-21-8-10-25(23(31)17-21)34-27(40)19-42-29-35-36-37-39(29)26-11-9-22(18-24(26)32)16-20-6-7-20/h8-11,17-18,20H,5-7,14-16,19H2,1-4H3,(H,33,41)(H,34,40)
InChIKey
XRUYAEHIJURYPV-UHFFFAOYSA-N
Compound name
4-[3-chloro-4-[[2-[1-[2-chloro-4-(cyclopropylmethyl)phenyl]tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-N-[3-(dimethylamino)propyl]-2,2-dimethylbut-3-ynamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

627.195 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.20228 236.5
[M+Na]+ 650.18422 246.7
[M-H]- 626.18772 241.9
[M+NH4]+ 645.22882 233.6
[M+K]+ 666.15816 234.8
[M+H-H2O]+ 610.19226 222.9
[M+HCOO]- 672.19320 237.2
[M+CH3COO]- 686.20885 265.7
[M+Na-2H]- 648.16967 232.2
[M]+ 627.19445 241.4
[M]- 627.19555 241.4
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.