CID 16078052

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

Structural Information

Molecular Formula
C28H26Cl2N6O4S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)NC(=O)C5(CC5)C(=O)O
InChI
InChI=1S/C28H26Cl2N6O4S/c1-27(2,32-24(38)28(11-12-28)25(39)40)10-9-16-3-7-21(19(29)13-16)31-23(37)15-41-26-33-34-35-36(26)22-8-6-18(14-20(22)30)17-4-5-17/h3,6-8,13-14,17H,4-5,11-12,15H2,1-2H3,(H,31,37)(H,32,38)(H,39,40)
InChIKey
XBSCHRGCZISPJW-UHFFFAOYSA-N
Compound name
1-[[4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2-methylbut-3-yn-2-yl]carbamoyl]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.1113 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.11858 215.7
[M+Na]+ 635.10052 228.7
[M-H]- 611.10402 222.2
[M+NH4]+ 630.14512 211.5
[M+K]+ 651.07446 216.7
[M+H-H2O]+ 595.10856 209.9
[M+HCOO]- 657.10950 216.1
[M+CH3COO]- 671.12515 219.7
[M+Na-2H]- 633.08597 214.1
[M]+ 612.11075 221.5
[M]- 612.11185 221.5
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.