CID 16074288

Schembl14078626

Structural Information

Molecular Formula
C45H56N6O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)NC3CCN(CC3)CC4=CC=CC=C4)C(=O)N[C@H]5CCCC[C@@H]5OCC6=CC=CC=C6)OCC7=CC=CC=C7
InChI
InChI=1S/C45H56N6O5/c52-43(47-37-20-10-12-22-41(37)55-31-34-16-6-2-7-17-34)30-51-40(45(54)48-38-21-11-13-23-42(38)56-32-35-18-8-3-9-19-35)28-39(49-51)44(53)46-36-24-26-50(27-25-36)29-33-14-4-1-5-15-33/h1-9,14-19,28,36-38,41-42H,10-13,20-27,29-32H2,(H,46,53)(H,47,52)(H,48,54)/t37-,38-,41-,42-/m0/s1
InChIKey
SWJJRZUNTQZWNC-MXAOVZPPSA-N
Compound name
3-N-(1-benzylpiperidin-4-yl)-1-[2-oxo-2-[[(1S,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

2
Patents

760.4312 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.43848 261.0
[M+Na]+ 783.42042 250.2
[M-H]- 759.42392 272.3
[M+NH4]+ 778.46502 249.5
[M+K]+ 799.39436 245.3
[M+H-H2O]+ 743.42846 243.2
[M+HCOO]- 805.42940 265.5
[M+CH3COO]- 819.44505 257.8
[M+Na-2H]- 781.40587 252.7
[M]+ 760.43065 249.2
[M]- 760.43175 249.2
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