CID 16078053

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

Structural Information

Molecular Formula
C27H26Cl2N6O4S
SMILES
CC(C(=O)NC(C)(C)C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)C(=O)O
InChI
InChI=1S/C27H26Cl2N6O4S/c1-15(25(38)39)24(37)31-27(2,3)11-10-16-4-8-21(19(28)12-16)30-23(36)14-40-26-32-33-34-35(26)22-9-7-18(13-20(22)29)17-5-6-17/h4,7-9,12-13,15,17H,5-6,14H2,1-3H3,(H,30,36)(H,31,37)(H,38,39)
InChIKey
ZYKYXUMOHBPCSY-UHFFFAOYSA-N
Compound name
3-[[4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2-methylbut-3-yn-2-yl]amino]-2-methyl-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.1113 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.11858 225.5
[M+Na]+ 623.10052 236.3
[M-H]- 599.10402 229.7
[M+NH4]+ 618.14512 222.5
[M+K]+ 639.07446 225.1
[M+H-H2O]+ 583.10856 213.8
[M+HCOO]- 645.10950 223.5
[M+CH3COO]- 659.12515 254.9
[M+Na-2H]- 621.08597 221.1
[M]+ 600.11075 228.7
[M]- 600.11185 228.7
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.