CID 11628832

Schembl14078489

Structural Information

Molecular Formula
C37H49N5O5
SMILES
CC(C)CNC(=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/C37H49N5O5/c1-26(2)22-38-36(44)31-21-32(37(45)40-30-18-10-12-20-34(30)47-25-28-15-7-4-8-16-28)42(41-31)23-35(43)39-29-17-9-11-19-33(29)46-24-27-13-5-3-6-14-27/h3-8,13-16,21,26,29-30,33-34H,9-12,17-20,22-25H2,1-2H3,(H,38,44)(H,39,43)(H,40,45)/t29-,30-,33-,34-/m0/s1
InChIKey
FOHWXDJFYAUJKJ-ANFUHZJESA-N
Compound name
3-N-(2-methylpropyl)-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

643.37335 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.38063 248.7
[M+Na]+ 666.36257 241.5
[M-H]- 642.36607 257.9
[M+NH4]+ 661.40717 244.9
[M+K]+ 682.33651 238.0
[M+H-H2O]+ 626.37061 234.4
[M+HCOO]- 688.37155 258.8
[M+CH3COO]- 702.38720 274.5
[M+Na-2H]- 664.34802 240.8
[M]+ 643.37280 242.7
[M]- 643.37390 242.7
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