CID 16077963

2-[[4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2,2-dimethyl-but-3-ynoyl]amino]-2-methyl-propanoic acid

Structural Information

Molecular Formula
C28H28Cl2N6O4S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)C(=O)NC(C)(C)C(=O)O
InChI
InChI=1S/C28H28Cl2N6O4S/c1-27(2,24(38)32-28(3,4)25(39)40)12-11-16-5-9-21(19(29)13-16)31-23(37)15-41-26-33-34-35-36(26)22-10-8-18(14-20(22)30)17-6-7-17/h5,8-10,13-14,17H,6-7,15H2,1-4H3,(H,31,37)(H,32,38)(H,39,40)
InChIKey
QJOPZGVIPACARK-UHFFFAOYSA-N
Compound name
2-[[4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2,2-dimethylbut-3-ynoyl]amino]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.12695 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.13423 233.4
[M+Na]+ 637.11617 243.9
[M-H]- 613.11967 237.6
[M+NH4]+ 632.16077 229.9
[M+K]+ 653.09011 232.9
[M+H-H2O]+ 597.12421 221.7
[M+HCOO]- 659.12515 230.5
[M+CH3COO]- 673.14080 256.9
[M+Na-2H]- 635.10162 230.2
[M]+ 614.12640 236.6
[M]- 614.12750 236.6
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.