CID 11570928

1h-pyrazole-1-acetamide, n-[(1s,2s)-2-(phenylmethoxy)cyclohexyl]-3-(2h-tetrazol-5-yl)-5-[[4'-(trifluoromethyl)[1,1'-biphenyl]-2-yl]methoxy]-

Structural Information

Molecular Formula
C33H32F3N7O3
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C3=NNN=N3)OCC4=CC=CC=C4C5=CC=C(C=C5)C(F)(F)F)OCC6=CC=CC=C6
InChI
InChI=1S/C33H32F3N7O3/c34-33(35,36)25-16-14-23(15-17-25)26-11-5-4-10-24(26)21-46-31-18-28(32-38-41-42-39-32)40-43(31)19-30(44)37-27-12-6-7-13-29(27)45-20-22-8-2-1-3-9-22/h1-5,8-11,14-18,27,29H,6-7,12-13,19-21H2,(H,37,44)(H,38,39,41,42)/t27-,29-/m0/s1
InChIKey
XRYAGLOLCGDAEX-YTMVLYRLSA-N
Compound name
N-[(1S,2S)-2-phenylmethoxycyclohexyl]-2-[3-(2H-tetrazol-5-yl)-5-[[2-[4-(trifluoromethyl)phenyl]phenyl]methoxy]pyrazol-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

631.2519 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.25918 237.8
[M+Na]+ 654.24112 240.5
[M-H]- 630.24462 244.2
[M+NH4]+ 649.28572 231.7
[M+K]+ 670.21506 231.1
[M+H-H2O]+ 614.24916 220.0
[M+HCOO]- 676.25010 245.0
[M+CH3COO]- 690.26575 239.6
[M+Na-2H]- 652.22657 233.7
[M]+ 631.25135 233.3
[M]- 631.25245 233.3
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

patents stripe