CID 16074261

Schembl14078591

Structural Information

Molecular Formula
C36H47N5O5
SMILES
CC(C)NC(=O)C1=NN(C(=C1)C(=O)N[C@H]2CCCC[C@@H]2OCC3=CC=CC=C3)CC(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5
InChI
InChI=1S/C36H47N5O5/c1-25(2)37-35(43)30-21-31(36(44)39-29-18-10-12-20-33(29)46-24-27-15-7-4-8-16-27)41(40-30)22-34(42)38-28-17-9-11-19-32(28)45-23-26-13-5-3-6-14-26/h3-8,13-16,21,25,28-29,32-33H,9-12,17-20,22-24H2,1-2H3,(H,37,43)(H,38,42)(H,39,44)/t28-,29-,32-,33-/m0/s1
InChIKey
BZSXDXPSCQWLKY-IKFSTVPESA-N
Compound name
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-propan-2-ylpyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

629.3577 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.364976 245.0
[M+Na]+ 652.346918 238.3
[M-H]- 628.350424 254.4
[M+NH4]+ 647.391523 241.7
[M+K]+ 668.320858 234.9
[M+H-H2O]+ 612.354960 230.8
[M+HCOO]- 674.355901 255.4
[M+CH3COO]- 688.371551 271.8
[M+Na-2H]- 650.332366 237.5
[M]+ 629.35715142 238.7
[M]- 629.35824858 238.7
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