CID 16074253

1h-pyrazole-3-carboxylic acid, 1-[2-oxo-2-[[(1s,2s)-2-(phenylmethoxy)cyclohexyl]amino]ethyl]-5-[[[(1s,2s)-2-(phenylmethoxy)cyclohexyl]amino]carbonyl]-, 2-(4-hydroxyphenyl)hydrazide

Structural Information

Molecular Formula
C39H46N6O6
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)NNC3=CC=C(C=C3)O)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C39H46N6O6/c46-30-21-19-29(20-22-30)42-43-38(48)33-23-34(39(49)41-32-16-8-10-18-36(32)51-26-28-13-5-2-6-14-28)45(44-33)24-37(47)40-31-15-7-9-17-35(31)50-25-27-11-3-1-4-12-27/h1-6,11-14,19-23,31-32,35-36,42,46H,7-10,15-18,24-26H2,(H,40,47)(H,41,49)(H,43,48)/t31-,32-,35-,36-/m0/s1
InChIKey
VHQPLINDLMSNEX-VOIOCNMVSA-N
Compound name
5-[(4-hydroxyanilino)carbamoyl]-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

0
Patents

694.3479 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.35518 246.0
[M+Na]+ 717.33712 238.4
[M-H]- 693.34062 257.1
[M+NH4]+ 712.38172 238.7
[M+K]+ 733.31106 235.1
[M+H-H2O]+ 677.34516 230.9
[M+HCOO]- 739.34610 257.1
[M+CH3COO]- 753.36175 282.4
[M+Na-2H]- 715.32257 242.1
[M]+ 694.34735 238.2
[M]- 694.34845 238.2
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

No patent data available for this compound.