CID 11692427

1-[2-[[(1s,2s)-2-benzyloxycyclohexyl]amino]-2-oxo-ethyl]-5-[[2-(2-thienyl)phenyl]methoxy]pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C30H31N3O5S
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)O)OCC3=CC=CC=C3C4=CC=CS4)OCC5=CC=CC=C5
InChI
InChI=1S/C30H31N3O5S/c34-28(31-24-13-6-7-14-26(24)37-19-21-9-2-1-3-10-21)18-33-29(17-25(32-33)30(35)36)38-20-22-11-4-5-12-23(22)27-15-8-16-39-27/h1-5,8-12,15-17,24,26H,6-7,13-14,18-20H2,(H,31,34)(H,35,36)/t24-,26-/m0/s1
InChIKey
SSCDYFSXKCHPSJ-AHWVRZQESA-N
Compound name
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[(2-thiophen-2-ylphenyl)methoxy]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

545.1984 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.20568 226.3
[M+Na]+ 568.18762 228.7
[M-H]- 544.19112 238.2
[M+NH4]+ 563.23222 230.3
[M+K]+ 584.16156 223.4
[M+H-H2O]+ 528.19566 215.9
[M+HCOO]- 590.19660 239.5
[M+CH3COO]- 604.21225 232.1
[M+Na-2H]- 566.17307 220.6
[M]+ 545.19785 228.8
[M]- 545.19895 228.8
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