CID 16074218

Schembl14078534

Structural Information

Molecular Formula
C47H51N5O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)N3C4=CC=CC=C4CCC5=CC=CC=C53)C(=O)N[C@H]6CCCC[C@@H]6OCC7=CC=CC=C7)OCC8=CC=CC=C8
InChI
InChI=1S/C47H51N5O5/c53-45(48-37-21-9-13-25-43(37)56-31-33-15-3-1-4-16-33)30-51-42(46(54)49-38-22-10-14-26-44(38)57-32-34-17-5-2-6-18-34)29-39(50-51)47(55)52-40-23-11-7-19-35(40)27-28-36-20-8-12-24-41(36)52/h1-8,11-12,15-20,23-24,29,37-38,43-44H,9-10,13-14,21-22,25-28,30-32H2,(H,48,53)(H,49,54)/t37-,38-,43-,44-/m0/s1
InChIKey
AUGFGFXKFCGXEQ-SOAZDVDRSA-N
Compound name
5-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-2-[2-oxo-2-[[(1S,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

765.38904 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.39632 273.8
[M+Na]+ 788.37826 268.0
[M-H]- 764.38176 285.9
[M+NH4]+ 783.42286 265.7
[M+K]+ 804.35220 266.7
[M+H-H2O]+ 748.38630 257.8
[M+HCOO]- 810.38724 277.5
[M+CH3COO]- 824.40289 271.6
[M+Na-2H]- 786.36371 266.4
[M]+ 765.38849 263.7
[M]- 765.38959 263.7
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