CID 16074179

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

Structural Information

Molecular Formula
C31H32N4O6S
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)O)C(=O)NC3=CC=CC=C3OCC4=CSC=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C31H32N4O6S/c36-29(32-23-10-4-6-12-27(23)40-18-21-8-2-1-3-9-21)17-35-26(16-25(34-35)31(38)39)30(37)33-24-11-5-7-13-28(24)41-19-22-14-15-42-20-22/h1-3,5,7-9,11,13-16,20,23,27H,4,6,10,12,17-19H2,(H,32,36)(H,33,37)(H,38,39)/t23-,27-/m0/s1
InChIKey
IRVMHTYXHZQNJF-HOFKKMOUSA-N
Compound name
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-[[2-(thiophen-3-ylmethoxy)phenyl]carbamoyl]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.2043 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.21158 232.2
[M+Na]+ 611.19352 232.4
[M-H]- 587.19702 243.9
[M+NH4]+ 606.23812 233.7
[M+K]+ 627.16746 228.3
[M+H-H2O]+ 571.20156 221.6
[M+HCOO]- 633.20250 245.3
[M+CH3COO]- 647.21815 253.5
[M+Na-2H]- 609.17897 227.2
[M]+ 588.20375 234.4
[M]- 588.20485 234.4
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.