CID 16078058

(3r)-4-[[3-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-1,1-dimethyl-prop-2-ynyl]amino]-3-methyl-4-oxo-butanoic acid

Structural Information

Molecular Formula
C28H28Cl2N6O4S
SMILES
C[C@H](CC(=O)O)C(=O)NC(C)(C)C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl
InChI
InChI=1S/C28H28Cl2N6O4S/c1-16(12-25(38)39)26(40)32-28(2,3)11-10-17-4-8-22(20(29)13-17)31-24(37)15-41-27-33-34-35-36(27)23-9-7-19(14-21(23)30)18-5-6-18/h4,7-9,13-14,16,18H,5-6,12,15H2,1-3H3,(H,31,37)(H,32,40)(H,38,39)/t16-/m1/s1
InChIKey
SEAQANCRONYHSW-MRXNPFEDSA-N
Compound name
(3R)-4-[[4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2-methylbut-3-yn-2-yl]amino]-3-methyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.12695 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.13423 228.3
[M+Na]+ 637.11617 238.7
[M-H]- 613.11967 232.4
[M+NH4]+ 632.16077 224.8
[M+K]+ 653.09011 227.4
[M+H-H2O]+ 597.12421 216.6
[M+HCOO]- 659.12515 226.1
[M+CH3COO]- 673.14080 257.2
[M+Na-2H]- 635.10162 223.6
[M]+ 614.12640 231.9
[M]- 614.12750 231.9
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.