CID 16074290

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

Structural Information

Molecular Formula
C41H57N5O5
SMILES
CCCCC(CC)CNC(=O)C1=NN(C(=C1)C(=O)N[C@H]2CCCC[C@@H]2OCC3=CC=CC=C3)CC(=O)NC4CCCC[C@@H]4OCC5=CC=CC=C5
InChI
InChI=1S/C41H57N5O5/c1-3-5-16-30(4-2)26-42-40(48)35-25-36(41(49)44-34-22-13-15-24-38(34)51-29-32-19-10-7-11-20-32)46(45-35)27-39(47)43-33-21-12-14-23-37(33)50-28-31-17-8-6-9-18-31/h6-11,17-20,25,30,33-34,37-38H,3-5,12-16,21-24,26-29H2,1-2H3,(H,42,48)(H,43,47)(H,44,49)/t30?,33?,34-,37-,38-/m0/s1
InChIKey
YBWFAKSLHDSUFI-PKISUTSRSA-N
Compound name
3-N-(2-ethylhexyl)-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

699.436 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.44328 263.4
[M+Na]+ 722.42522 254.2
[M-H]- 698.42872 271.6
[M+NH4]+ 717.46982 257.1
[M+K]+ 738.39916 250.2
[M+H-H2O]+ 682.43326 248.3
[M+HCOO]- 744.43420 272.0
[M+CH3COO]- 758.44985 285.2
[M+Na-2H]- 720.41067 253.7
[M]+ 699.43545 258.4
[M]- 699.43655 258.4
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.