CID 16078112

4-[[2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-n-(2-furylmethyl)benzamide

Structural Information

Molecular Formula
C25H24Cl2N6O3S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C(=O)NCC4=CC=CO4)Cl)Cl
InChI
InChI=1S/C25H24Cl2N6O3S/c1-25(2,3)16-7-9-21(19(27)12-16)33-24(30-31-32-33)37-14-22(34)29-20-8-6-15(11-18(20)26)23(35)28-13-17-5-4-10-36-17/h4-12H,13-14H2,1-3H3,(H,28,35)(H,29,34)
InChIKey
GFLQRAQYPFCMNT-UHFFFAOYSA-N
Compound name
4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chloro-N-(furan-2-ylmethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.10077 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.10805 231.7
[M+Na]+ 581.08999 240.3
[M-H]- 557.09349 241.7
[M+NH4]+ 576.13459 234.9
[M+K]+ 597.06393 234.1
[M+H-H2O]+ 541.09803 221.8
[M+HCOO]- 603.09897 236.8
[M+CH3COO]- 617.11462 238.5
[M+Na-2H]- 579.07544 228.4
[M]+ 558.10022 241.9
[M]- 558.10132 241.9
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.