CID 16074219

Schembl14078535

Structural Information

Molecular Formula
C33H41N5O5
SMILES
C1CC[C@@H]([C@H](C1)NCC2=CC=CC=C2)NC(=O)C3=CC(=NN3CC(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)C(=O)O
InChI
InChI=1S/C33H41N5O5/c39-31(35-27-17-9-10-18-30(27)43-22-24-13-5-2-6-14-24)21-38-29(19-28(37-38)33(41)42)32(40)36-26-16-8-7-15-25(26)34-20-23-11-3-1-4-12-23/h1-6,11-14,19,25-27,30,34H,7-10,15-18,20-22H2,(H,35,39)(H,36,40)(H,41,42)/t25-,26-,27-,30-/m0/s1
InChIKey
QDKDEZPUEVBJPT-YRUYCOJQSA-N
Compound name
5-[[(1S,2S)-2-(benzylamino)cyclohexyl]carbamoyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

587.3108 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.31808 232.0
[M+Na]+ 610.30002 226.6
[M-H]- 586.30352 240.7
[M+NH4]+ 605.34462 229.9
[M+K]+ 626.27396 222.3
[M+H-H2O]+ 570.30806 218.4
[M+HCOO]- 632.30900 243.0
[M+CH3COO]- 646.32465 261.5
[M+Na-2H]- 608.28547 226.7
[M]+ 587.31025 223.8
[M]- 587.31135 223.8
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