CID 16074182

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

Structural Information

Molecular Formula
C41H49N5O6
SMILES
COC1=CC=C(C=C1)CNC(=O)C2=NN(C(=C2)C(=O)N[C@H]3CCCC[C@@H]3OCC4=CC=CC=C4)CC(=O)NC5CCCCC5OCC6=CC=CC=C6
InChI
InChI=1S/C41H49N5O6/c1-50-32-22-20-29(21-23-32)25-42-40(48)35-24-36(41(49)44-34-17-9-11-19-38(34)52-28-31-14-6-3-7-15-31)46(45-35)26-39(47)43-33-16-8-10-18-37(33)51-27-30-12-4-2-5-13-30/h2-7,12-15,20-24,33-34,37-38H,8-11,16-19,25-28H2,1H3,(H,42,48)(H,43,47)(H,44,49)/t33?,34-,37?,38-/m0/s1
InChIKey
XPRWMRIGJDXLOR-XBOFXVELSA-N
Compound name
3-N-[(4-methoxyphenyl)methyl]-1-[2-oxo-2-[(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

707.3683 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.37558 257.1
[M+Na]+ 730.35752 249.6
[M-H]- 706.36102 268.8
[M+NH4]+ 725.40212 249.9
[M+K]+ 746.33146 246.0
[M+H-H2O]+ 690.36556 241.0
[M+HCOO]- 752.36650 267.5
[M+CH3COO]- 766.38215 283.9
[M+Na-2H]- 728.34297 250.5
[M]+ 707.36775 251.5
[M]- 707.36885 251.5
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.