CID 16074221

Schembl14078537

Structural Information

Molecular Formula
C36H45N5O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)NC3CC3)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C36H45N5O5/c42-34(38-28-15-7-9-17-32(28)45-23-25-11-3-1-4-12-25)22-41-31(21-30(40-41)35(43)37-27-19-20-27)36(44)39-29-16-8-10-18-33(29)46-24-26-13-5-2-6-14-26/h1-6,11-14,21,27-29,32-33H,7-10,15-20,22-24H2,(H,37,43)(H,38,42)(H,39,44)/t28-,29-,32-,33-/m0/s1
InChIKey
RKSRTHYKJAIGTM-IKFSTVPESA-N
Compound name
3-N-cyclopropyl-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

627.34204 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.34932 231.7
[M+Na]+ 650.33126 227.7
[M-H]- 626.33476 243.8
[M+NH4]+ 645.37586 224.9
[M+K]+ 666.30520 222.8
[M+H-H2O]+ 610.33930 220.0
[M+HCOO]- 672.34024 244.5
[M+CH3COO]- 686.35589 268.8
[M+Na-2H]- 648.31671 226.6
[M]+ 627.34149 227.6
[M]- 627.34259 227.6
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