CID 11621747

Schembl14078462

Structural Information

Molecular Formula
C40H47N5O6
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)CN2C(=CC(=N2)C(=O)NOCC3=CC=CC=C3)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C40H47N5O6/c46-38(41-32-20-10-12-22-36(32)49-26-29-14-4-1-5-15-29)25-45-35(24-34(43-45)39(47)44-51-28-31-18-8-3-9-19-31)40(48)42-33-21-11-13-23-37(33)50-27-30-16-6-2-7-17-30/h1-9,14-19,24,32-33,36-37H,10-13,20-23,25-28H2,(H,41,46)(H,42,48)(H,44,47)/t32-,33-,36-,37-/m0/s1
InChIKey
LEDAMLWBVIJYDQ-SEXBWERRSA-N
Compound name
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-3-N-phenylmethoxy-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

693.35266 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.35994 251.1
[M+Na]+ 716.34188 243.3
[M-H]- 692.34538 262.6
[M+NH4]+ 711.38648 244.2
[M+K]+ 732.31582 239.7
[M+H-H2O]+ 676.34992 235.0
[M+HCOO]- 738.35086 262.0
[M+CH3COO]- 752.36651 279.9
[M+Na-2H]- 714.32733 245.8
[M]+ 693.35211 244.8
[M]- 693.35321 244.8
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