CID 16074230

1h-pyrazole-3,5-dicarboxamide, 1-[2-[methyl[(1s,2s)-2-(phenylmethoxy)cyclohexyl]amino]-2-oxoethyl]-n3-(2-phenylethyl)-n5-[(1s,2s)-2-(phenylmethoxy)cyclohexyl]-

Structural Information

Molecular Formula
C42H51N5O5
SMILES
CN([C@H]1CCCC[C@@H]1OCC2=CC=CC=C2)C(=O)CN3C(=CC(=N3)C(=O)NCCC4=CC=CC=C4)C(=O)N[C@H]5CCCC[C@@H]5OCC6=CC=CC=C6
InChI
InChI=1S/C42H51N5O5/c1-46(36-22-12-14-24-39(36)52-30-33-19-9-4-10-20-33)40(48)28-47-37(27-35(45-47)41(49)43-26-25-31-15-5-2-6-16-31)42(50)44-34-21-11-13-23-38(34)51-29-32-17-7-3-8-18-32/h2-10,15-20,27,34,36,38-39H,11-14,21-26,28-30H2,1H3,(H,43,49)(H,44,50)/t34-,36-,38-,39-/m0/s1
InChIKey
BHXOKGFAEASKPY-WRRUAUICSA-N
Compound name
1-[2-[methyl-[(1S,2S)-2-phenylmethoxycyclohexyl]amino]-2-oxoethyl]-3-N-(2-phenylethyl)-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

705.38904 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.396316 259.3
[M+Na]+ 728.378258 250.9
[M-H]- 704.381764 271.6
[M+NH4]+ 723.422863 252.5
[M+K]+ 744.352198 247.4
[M+H-H2O]+ 688.386300 242.9
[M+HCOO]- 750.387241 269.7
[M+CH3COO]- 764.402891 285.6
[M+Na-2H]- 726.363706 251.7
[M]+ 705.38849142 253.4
[M]- 705.38958858 253.4
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.