CID 16074175

1h-pyrazole-3,5-dicarboxamide, n3-(4-methoxyphenyl)-1-[2-oxo-2-[[(2s)-2-(phenylmethoxy)cyclohexyl]amino]ethyl]-n5-[(1s,2s)-2-(phenylmethoxy)cyclohexyl]-

Structural Information

Molecular Formula
C40H47N5O6
SMILES
COC1=CC=C(C=C1)NC(=O)C2=NN(C(=C2)C(=O)N[C@H]3CCCC[C@@H]3OCC4=CC=CC=C4)CC(=O)NC5CCCC[C@@H]5OCC6=CC=CC=C6
InChI
InChI=1S/C40H47N5O6/c1-49-31-22-20-30(21-23-31)41-39(47)34-24-35(40(48)43-33-17-9-11-19-37(33)51-27-29-14-6-3-7-15-29)45(44-34)25-38(46)42-32-16-8-10-18-36(32)50-26-28-12-4-2-5-13-28/h2-7,12-15,20-24,32-33,36-37H,8-11,16-19,25-27H2,1H3,(H,41,47)(H,42,46)(H,43,48)/t32?,33-,36-,37-/m0/s1
InChIKey
GKLGOOJWBCHJTB-VBFOVWDISA-N
Compound name
3-N-(4-methoxyphenyl)-1-[2-oxo-2-[[(2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

693.35266 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.35994 253.5
[M+Na]+ 716.34188 246.6
[M-H]- 692.34538 265.5
[M+NH4]+ 711.38648 246.9
[M+K]+ 732.31582 243.1
[M+H-H2O]+ 676.34992 237.7
[M+HCOO]- 738.35086 264.4
[M+CH3COO]- 752.36651 281.3
[M+Na-2H]- 714.32733 247.4
[M]+ 693.35211 247.8
[M]- 693.35321 247.8
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

No patent data available for this compound.