CID 16074272

Schembl14078608

Structural Information

Molecular Formula
C40H48N6O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)NCCC3=CC=CC=N3)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C40H48N6O5/c47-38(43-32-18-7-9-20-36(32)50-27-29-13-3-1-4-14-29)26-46-35(25-34(45-46)39(48)42-24-22-31-17-11-12-23-41-31)40(49)44-33-19-8-10-21-37(33)51-28-30-15-5-2-6-16-30/h1-6,11-17,23,25,32-33,36-37H,7-10,18-22,24,26-28H2,(H,42,48)(H,43,47)(H,44,49)/t32-,33-,36-,37-/m0/s1
InChIKey
QUDOMYURJFABRV-SEXBWERRSA-N
Compound name
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2-pyridin-2-ylethyl)pyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

692.3686 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.37588 251.5
[M+Na]+ 715.35782 243.9
[M-H]- 691.36132 261.9
[M+NH4]+ 710.40242 243.4
[M+K]+ 731.33176 239.0
[M+H-H2O]+ 675.36586 234.8
[M+HCOO]- 737.36680 260.9
[M+CH3COO]- 751.38245 280.0
[M+Na-2H]- 713.34327 246.3
[M]+ 692.36805 244.4
[M]- 692.36915 244.4
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