CID 16078057

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]-4-oxo-butanoic acid

Structural Information

Molecular Formula
C27H26Cl2N6O4S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)NC(=O)CCC(=O)O
InChI
InChI=1S/C27H26Cl2N6O4S/c1-27(2,31-23(36)9-10-25(38)39)12-11-16-3-7-21(19(28)13-16)30-24(37)15-40-26-32-33-34-35(26)22-8-6-18(14-20(22)29)17-4-5-17/h3,6-8,13-14,17H,4-5,9-10,15H2,1-2H3,(H,30,37)(H,31,36)(H,38,39)
InChIKey
NHLMITQFDCUQLU-UHFFFAOYSA-N
Compound name
4-[[4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2-methylbut-3-yn-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.1113 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.11858 226.8
[M+Na]+ 623.10052 237.9
[M-H]- 599.10402 230.8
[M+NH4]+ 618.14512 223.8
[M+K]+ 639.07446 226.1
[M+H-H2O]+ 583.10856 214.8
[M+HCOO]- 645.10950 225.6
[M+CH3COO]- 659.12515 254.2
[M+Na-2H]- 621.08597 223.0
[M]+ 600.11075 230.3
[M]- 600.11185 230.3
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.