CID 16077709

1-[2-[3-chloro-4-[[2-[[4-(2-chloro-4-cyclopropyl-phenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenoxy]acetyl]piperidine-4-carboxylic acid

Structural Information

Molecular Formula
C28H29Cl2N5O5S
SMILES
CC1=NN=C(N1C2=C(C=C(C=C2)C3CC3)Cl)SCC(=O)NC4=C(C=C(C=C4)OCC(=O)N5CCC(CC5)C(=O)O)Cl
InChI
InChI=1S/C28H29Cl2N5O5S/c1-16-32-33-28(35(16)24-7-4-19(12-22(24)30)17-2-3-17)41-15-25(36)31-23-6-5-20(13-21(23)29)40-14-26(37)34-10-8-18(9-11-34)27(38)39/h4-7,12-13,17-18H,2-3,8-11,14-15H2,1H3,(H,31,36)(H,38,39)
InChIKey
QIJUXAWLHBJTDM-UHFFFAOYSA-N
Compound name
1-[2-[3-chloro-4-[[2-[[4-(2-chloro-4-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenoxy]acetyl]piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

617.12665 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.13393 227.7
[M+Na]+ 640.11587 232.7
[M-H]- 616.11937 235.7
[M+NH4]+ 635.16047 222.7
[M+K]+ 656.08981 224.9
[M+H-H2O]+ 600.12391 218.8
[M+HCOO]- 662.12485 226.8
[M+CH3COO]- 676.14050 231.2
[M+Na-2H]- 638.10132 220.1
[M]+ 617.12610 234.9
[M]- 617.12720 234.9
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.