CID 11607112

Schembl14078484

Structural Information

Molecular Formula
C37H47N5O6
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)NOCC3CC3)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C37H47N5O6/c43-35(38-29-15-7-9-17-33(29)46-23-26-11-3-1-4-12-26)22-42-32(21-31(40-42)36(44)41-48-25-28-19-20-28)37(45)39-30-16-8-10-18-34(30)47-24-27-13-5-2-6-14-27/h1-6,11-14,21,28-30,33-34H,7-10,15-20,22-25H2,(H,38,43)(H,39,45)(H,41,44)/t29-,30-,33-,34-/m0/s1
InChIKey
IBISYKZWMMOJRW-ANFUHZJESA-N
Compound name
3-N-(cyclopropylmethoxy)-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

657.35266 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.35994 236.4
[M+Na]+ 680.34188 231.5
[M-H]- 656.34538 248.2
[M+NH4]+ 675.38648 228.2
[M+K]+ 696.31582 227.3
[M+H-H2O]+ 640.34992 224.5
[M+HCOO]- 702.35086 248.9
[M+CH3COO]- 716.36651 273.4
[M+Na-2H]- 678.32733 231.3
[M]+ 657.35211 233.8
[M]- 657.35321 233.8
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