CID 16074220

Schembl14078536

Structural Information

Molecular Formula
C40H48N6O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)NC(=O)NCC3=CC=CC=C3)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C40H48N6O5/c47-38(42-32-20-10-12-22-35(32)50-27-30-16-6-2-7-17-30)26-46-34(24-37(45-46)44-40(49)41-25-29-14-4-1-5-15-29)39(48)43-33-21-11-13-23-36(33)51-28-31-18-8-3-9-19-31/h1-9,14-19,24,32-33,35-36H,10-13,20-23,25-28H2,(H,42,47)(H,43,48)(H2,41,44,45,49)/t32-,33-,35-,36-/m0/s1
InChIKey
FITACABTGBWGOW-IZVAWUQISA-N
Compound name
5-(benzylcarbamoylamino)-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

692.3686 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.37588 248.6
[M+Na]+ 715.35782 240.5
[M-H]- 691.36132 260.2
[M+NH4]+ 710.40242 241.8
[M+K]+ 731.33176 236.4
[M+H-H2O]+ 675.36586 232.8
[M+HCOO]- 737.36680 260.6
[M+CH3COO]- 751.38245 282.4
[M+Na-2H]- 713.34327 244.6
[M]+ 692.36805 240.8
[M]- 692.36915 240.8
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