CID 16077973

1-[2-[[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-oxo-ethyl]piperidine-4-carboxylic acid

Structural Information

Molecular Formula
C31H33Cl2N7O4S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl)NC(=O)CN5CCC(CC5)C(=O)O
InChI
InChI=1S/C31H33Cl2N7O4S/c1-31(2,35-27(41)17-39-13-10-21(11-14-39)29(43)44)12-9-19-3-7-25(23(32)15-19)34-28(42)18-45-30-36-37-38-40(30)26-8-6-22(16-24(26)33)20-4-5-20/h3,6-8,15-16,20-21H,4-5,10-11,13-14,17-18H2,1-2H3,(H,34,42)(H,35,41)(H,43,44)
InChIKey
UMNBKUVFJHFBHM-UHFFFAOYSA-N
Compound name
1-[2-[[4-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2-methylbut-3-yn-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

669.1692 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.17648 237.2
[M+Na]+ 692.15842 246.0
[M-H]- 668.16192 241.1
[M+NH4]+ 687.20302 230.2
[M+K]+ 708.13236 233.9
[M+H-H2O]+ 652.16646 224.3
[M+HCOO]- 714.16740 231.5
[M+CH3COO]- 728.18305 264.6
[M+Na-2H]- 690.14387 231.7
[M]+ 669.16865 237.1
[M]- 669.16975 237.1
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.