CID 16077753

[1,1'-biphenyl]-4-acetic acid, 3'-chloro-4'-[[[[1-(3-chloro-2-naphthalenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]-

Structural Information

Molecular Formula
C27H19Cl2N5O3S
SMILES
C1=CC=C2C=C(C(=CC2=C1)N3C(=NN=N3)SCC(=O)NC4=C(C=C(C=C4)C5=CC=C(C=C5)CC(=O)O)Cl)Cl
InChI
InChI=1S/C27H19Cl2N5O3S/c28-21-12-20(17-7-5-16(6-8-17)11-26(36)37)9-10-23(21)30-25(35)15-38-27-31-32-33-34(27)24-14-19-4-2-1-3-18(19)13-22(24)29/h1-10,12-14H,11,15H2,(H,30,35)(H,36,37)
InChIKey
OMFJOVFHMAKIKI-UHFFFAOYSA-N
Compound name
2-[4-[3-chloro-4-[[2-[1-(3-chloronaphthalen-2-yl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

563.0586 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.06588 223.6
[M+Na]+ 586.04782 233.3
[M-H]- 562.05132 231.4
[M+NH4]+ 581.09242 226.1
[M+K]+ 602.02176 224.2
[M+H-H2O]+ 546.05586 212.8
[M+HCOO]- 608.05680 226.8
[M+CH3COO]- 622.07245 229.9
[M+Na-2H]- 584.03327 222.9
[M]+ 563.05805 232.2
[M]- 563.05915 232.2
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.