CID 16074301

Schembl14078640

Structural Information

Molecular Formula
C32H41N5O4
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)C2=CC(=NN2CC(=O)NC3CCCC[C@@H]3OCC4=CC=CC=C4)N)OCC5=CC=CC=C5
InChI
InChI=1S/C32H41N5O4/c33-30-19-27(32(39)35-26-16-8-10-18-29(26)41-22-24-13-5-2-6-14-24)37(36-30)20-31(38)34-25-15-7-9-17-28(25)40-21-23-11-3-1-4-12-23/h1-6,11-14,19,25-26,28-29H,7-10,15-18,20-22H2,(H2,33,36)(H,34,38)(H,35,39)/t25?,26-,28-,29-/m0/s1
InChIKey
GCZQXCWTKUJHSH-ZLMDOPAYSA-N
Compound name
5-amino-2-[2-oxo-2-[[(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

559.31586 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.32314 228.6
[M+Na]+ 582.30508 224.5
[M-H]- 558.30858 238.1
[M+NH4]+ 577.34968 228.4
[M+K]+ 598.27902 219.5
[M+H-H2O]+ 542.31312 214.5
[M+HCOO]- 604.31406 241.5
[M+CH3COO]- 618.32971 257.5
[M+Na-2H]- 580.29053 223.5
[M]+ 559.31531 220.6
[M]- 559.31641 220.6
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