CID 16078100

1-[2-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenoxy]acetyl]piperidine-4-carboxylic acid

Structural Information

Molecular Formula
C26H26Cl2N6O5S
SMILES
C1CC1C2=CC(=C(C=C2)N3C(=NN=N3)SCC(=O)NC4=C(C=C(C=C4)OCC(=O)N5CCC(CC5)C(=O)O)Cl)Cl
InChI
InChI=1S/C26H26Cl2N6O5S/c27-19-12-18(39-13-24(36)33-9-7-16(8-10-33)25(37)38)4-5-21(19)29-23(35)14-40-26-30-31-32-34(26)22-6-3-17(11-20(22)28)15-1-2-15/h3-6,11-12,15-16H,1-2,7-10,13-14H2,(H,29,35)(H,37,38)
InChIKey
AEBVZOYDWLRERV-UHFFFAOYSA-N
Compound name
1-[2-[3-chloro-4-[[2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenoxy]acetyl]piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

604.10626 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.11354 224.1
[M+Na]+ 627.09548 229.2
[M-H]- 603.09898 230.9
[M+NH4]+ 622.14008 218.0
[M+K]+ 643.06942 221.2
[M+H-H2O]+ 587.10352 214.6
[M+HCOO]- 649.10446 222.6
[M+CH3COO]- 663.12011 227.3
[M+Na-2H]- 625.08093 217.9
[M]+ 604.10571 230.3
[M]- 604.10681 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.