CID 16077968

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

Structural Information

Molecular Formula
C30H30Cl2N6O4S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)C(=O)N5CCC(CC5)C(=O)O
InChI
InChI=1S/C30H30Cl2N6O4S/c1-30(2,28(42)37-13-10-20(11-14-37)27(40)41)12-9-18-3-7-24(22(31)15-18)33-26(39)17-43-29-34-35-36-38(29)25-8-6-21(16-23(25)32)19-4-5-19/h3,6-8,15-16,19-20H,4-5,10-11,13-14,17H2,1-2H3,(H,33,39)(H,40,41)
InChIKey
MCIAMAUMHMYHTE-UHFFFAOYSA-N
Compound name
1-[4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2,2-dimethylbut-3-ynoyl]piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.14264 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.14992 233.2
[M+Na]+ 663.13186 243.3
[M-H]- 639.13536 237.4
[M+NH4]+ 658.17646 227.4
[M+K]+ 679.10580 231.1
[M+H-H2O]+ 623.13990 220.1
[M+HCOO]- 685.14084 226.8
[M+CH3COO]- 699.15649 235.1
[M+Na-2H]- 661.11731 226.7
[M]+ 640.14209 233.3
[M]- 640.14319 233.3
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.