CID 11599603

Schembl14078581

Structural Information

Molecular Formula
C33H41N5O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)N)C(=O)N[C@H]3CCCC[C@@H]3OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C33H41N5O5/c34-32(40)27-19-28(33(41)36-26-16-8-10-18-30(26)43-22-24-13-5-2-6-14-24)38(37-27)20-31(39)35-25-15-7-9-17-29(25)42-21-23-11-3-1-4-12-23/h1-6,11-14,19,25-26,29-30H,7-10,15-18,20-22H2,(H2,34,40)(H,35,39)(H,36,41)/t25-,26-,29-,30-/m0/s1
InChIKey
OTWCGPQRPBGXNA-ATACATFBSA-N
Compound name
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

587.3108 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.31808 233.5
[M+Na]+ 610.30002 228.5
[M-H]- 586.30352 243.0
[M+NH4]+ 605.34462 231.8
[M+K]+ 626.27396 224.5
[M+H-H2O]+ 570.30806 219.5
[M+HCOO]- 632.30900 245.4
[M+CH3COO]- 646.32465 263.0
[M+Na-2H]- 608.28547 227.4
[M]+ 587.31025 226.0
[M]- 587.31135 226.0
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