CID 16074299

Schembl14078638

Structural Information

Molecular Formula
C45H49N5O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)C2=CC(=NN2CC(=O)NC3CCCC[C@@H]3OCC4=CC=CC=C4)C(=O)NC5=CC=C(C=C5)C6=CC=CC=C6)OCC7=CC=CC=C7
InChI
InChI=1S/C45H49N5O5/c51-43(47-37-20-10-12-22-41(37)54-30-32-14-4-1-5-15-32)29-50-40(45(53)48-38-21-11-13-23-42(38)55-31-33-16-6-2-7-17-33)28-39(49-50)44(52)46-36-26-24-35(25-27-36)34-18-8-3-9-19-34/h1-9,14-19,24-28,37-38,41-42H,10-13,20-23,29-31H2,(H,46,52)(H,47,51)(H,48,53)/t37?,38-,41-,42-/m0/s1
InChIKey
HPSFLEMHPRCLQB-NAZIYWGDSA-N
Compound name
1-[2-oxo-2-[[(2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(4-phenylphenyl)pyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

739.37335 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.38063 260.2
[M+Na]+ 762.36257 252.2
[M-H]- 738.36607 274.0
[M+NH4]+ 757.40717 251.0
[M+K]+ 778.33651 247.3
[M+H-H2O]+ 722.37061 243.0
[M+HCOO]- 784.37155 269.8
[M+CH3COO]- 798.38720 258.9
[M+Na-2H]- 760.34802 253.9
[M]+ 739.37280 251.7
[M]- 739.37390 251.7
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