CID 16074278

Schembl14078615

Structural Information

Molecular Formula
C40H46N4O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)CC3=CC=CC=C3)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C40H46N4O5/c45-36(24-29-14-4-1-5-15-29)34-25-35(40(47)42-33-21-11-13-23-38(33)49-28-31-18-8-3-9-19-31)44(43-34)26-39(46)41-32-20-10-12-22-37(32)48-27-30-16-6-2-7-17-30/h1-9,14-19,25,32-33,37-38H,10-13,20-24,26-28H2,(H,41,46)(H,42,47)/t32-,33-,37-,38-/m0/s1
InChIKey
BNBWYJFENYZPMO-XAHXWSECSA-N
Compound name
2-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-(2-phenylacetyl)-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

662.3468 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.35408 251.8
[M+Na]+ 685.33602 245.2
[M-H]- 661.33952 263.3
[M+NH4]+ 680.38062 246.4
[M+K]+ 701.30996 240.0
[M+H-H2O]+ 645.34406 235.7
[M+HCOO]- 707.34500 261.3
[M+CH3COO]- 721.36065 251.8
[M+Na-2H]- 683.32147 244.3
[M]+ 662.34625 244.6
[M]- 662.34735 244.6
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