CID 16077929

(2s)-n-[3-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-1,1-dimethyl-prop-2-ynyl]-1-methyl-pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C29H31Cl2N7O2S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)NC(=O)[C@@H]5CCCN5C
InChI
InChI=1S/C29H31Cl2N7O2S/c1-29(2,33-27(40)25-5-4-14-37(25)3)13-12-18-6-10-23(21(30)15-18)32-26(39)17-41-28-34-35-36-38(28)24-11-9-20(16-22(24)31)19-7-8-19/h6,9-11,15-16,19,25H,4-5,7-8,14,17H2,1-3H3,(H,32,39)(H,33,40)/t25-/m0/s1
InChIKey
OXTQBCRCORHLHZ-VWLOTQADSA-N
Compound name
(2S)-N-[4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2-methylbut-3-yn-2-yl]-1-methylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

611.1637 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.17098 233.1
[M+Na]+ 634.15292 244.7
[M-H]- 610.15642 239.0
[M+NH4]+ 629.19752 230.7
[M+K]+ 650.12686 231.8
[M+H-H2O]+ 594.16096 219.7
[M+HCOO]- 656.16190 231.0
[M+CH3COO]- 670.17755 236.3
[M+Na-2H]- 632.13837 225.9
[M]+ 611.16315 234.3
[M]- 611.16425 234.3
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.