CID 16078050

2-[[3-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-1,1-dimethyl-prop-2-ynyl]amino]acetamide

Structural Information

Molecular Formula
C25H25Cl2N7O2S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)NCC(=O)N
InChI
InChI=1S/C25H25Cl2N7O2S/c1-25(2,29-13-22(28)35)10-9-15-3-7-20(18(26)11-15)30-23(36)14-37-24-31-32-33-34(24)21-8-6-17(12-19(21)27)16-4-5-16/h3,6-8,11-12,16,29H,4-5,13-14H2,1-2H3,(H2,28,35)(H,30,36)
InChIKey
SBFJJPXLIHUHKG-UHFFFAOYSA-N
Compound name
2-[[4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2-methylbut-3-yn-2-yl]amino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.11676 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.12404 220.5
[M+Na]+ 580.10598 232.7
[M-H]- 556.10948 225.1
[M+NH4]+ 575.15058 219.3
[M+K]+ 596.07992 220.3
[M+H-H2O]+ 540.11402 208.0
[M+HCOO]- 602.11496 221.7
[M+CH3COO]- 616.13061 252.0
[M+Na-2H]- 578.09143 217.7
[M]+ 557.11621 222.3
[M]- 557.11731 222.3
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.