CID 16074169

Schembl14078390

Structural Information

Molecular Formula
C45H51N5O5
SMILES
C[C@H](C1=CC=CC2=CC=CC=C21)NC(=O)C3=NN(C(=C3)C(=O)N[C@H]4CCCC[C@@H]4OCC5=CC=CC=C5)CC(=O)N[C@H]6CCCC[C@@H]6OCC7=CC=CC=C7
InChI
InChI=1S/C45H51N5O5/c1-31(35-22-14-20-34-19-8-9-21-36(34)35)46-44(52)39-27-40(45(53)48-38-24-11-13-26-42(38)55-30-33-17-6-3-7-18-33)50(49-39)28-43(51)47-37-23-10-12-25-41(37)54-29-32-15-4-2-5-16-32/h2-9,14-22,27,31,37-38,41-42H,10-13,23-26,28-30H2,1H3,(H,46,52)(H,47,51)(H,48,53)/t31-,37+,38+,41+,42+/m1/s1
InChIKey
VOUUIFASTJXADL-NUCGTMEDSA-N
Compound name
3-N-[(1R)-1-naphthalen-1-ylethyl]-1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]pyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

741.38904 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.39632 261.5
[M+Na]+ 764.37826 253.9
[M-H]- 740.38176 273.4
[M+NH4]+ 759.42286 253.5
[M+K]+ 780.35220 249.5
[M+H-H2O]+ 724.38630 245.2
[M+HCOO]- 786.38724 270.0
[M+CH3COO]- 800.40289 260.2
[M+Na-2H]- 762.36371 255.8
[M]+ 741.38849 255.1
[M]- 741.38959 255.1
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