CID 16074210

Schembl14078526

Structural Information

Molecular Formula
C36H45N5O5
SMILES
C=CCNC(=O)C1=NN(C(=C1)C(=O)N[C@H]2CCCC[C@@H]2OCC3=CC=CC=C3)CC(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5
InChI
InChI=1S/C36H45N5O5/c1-2-21-37-35(43)30-22-31(36(44)39-29-18-10-12-20-33(29)46-25-27-15-7-4-8-16-27)41(40-30)23-34(42)38-28-17-9-11-19-32(28)45-24-26-13-5-3-6-14-26/h2-8,13-16,22,28-29,32-33H,1,9-12,17-21,23-25H2,(H,37,43)(H,38,42)(H,39,44)/t28-,29-,32-,33-/m0/s1
InChIKey
YYCNVAAOKZZULT-IKFSTVPESA-N
Compound name
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-prop-2-enylpyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

627.34204 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.34932 244.7
[M+Na]+ 650.33126 238.5
[M-H]- 626.33476 254.0
[M+NH4]+ 645.37586 241.4
[M+K]+ 666.30520 233.8
[M+H-H2O]+ 610.33930 230.1
[M+HCOO]- 672.34024 256.2
[M+CH3COO]- 686.35589 270.5
[M+Na-2H]- 648.31671 238.1
[M]+ 627.34149 238.1
[M]- 627.34259 238.1
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