CID 16074285

Schembl14078623

Structural Information

Molecular Formula
C33H40N4O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C=O)C(=O)N[C@H]3CCCC[C@@H]3OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C33H40N4O5/c38-21-26-19-29(33(40)35-28-16-8-10-18-31(28)42-23-25-13-5-2-6-14-25)37(36-26)20-32(39)34-27-15-7-9-17-30(27)41-22-24-11-3-1-4-12-24/h1-6,11-14,19,21,27-28,30-31H,7-10,15-18,20,22-23H2,(H,34,39)(H,35,40)/t27-,28-,30-,31-/m0/s1
InChIKey
VQCHUIQMAHMDSA-QMMMHVTISA-N
Compound name
5-formyl-2-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

572.29987 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.30715 233.9
[M+Na]+ 595.28909 230.0
[M-H]- 571.29259 243.7
[M+NH4]+ 590.33369 233.3
[M+K]+ 611.26303 225.2
[M+H-H2O]+ 555.29713 219.4
[M+HCOO]- 617.29807 246.1
[M+CH3COO]- 631.31372 257.0
[M+Na-2H]- 593.27454 228.1
[M]+ 572.29932 228.1
[M]- 572.30042 228.1
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