CID 16074229

Schembl14078545

Structural Information

Molecular Formula
C45H51N5O5
SMILES
CN(CC1=CC=CC2=CC=CC=C21)C(=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/c1-49(28-35-21-14-20-34-19-8-9-22-36(34)35)45(53)39-27-40(44(52)47-38-24-11-13-26-42(38)55-31-33-17-6-3-7-18-33)50(48-39)29-43(51)46-37-23-10-12-25-41(37)54-30-32-15-4-2-5-16-32/h2-9,14-22,27,37-38,41-42H,10-13,23-26,28-31H2,1H3,(H,46,51)(H,47,52)/t37-,38-,41-,42-/m0/s1
InChIKey
KHBKVWZBNLZIHU-MXAOVZPPSA-N
Compound name
3-N-methyl-3-N-(naphthalen-1-ylmethyl)-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

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.39632 263.8
[M+Na]+ 764.37826 256.6
[M-H]- 740.38176 276.9
[M+NH4]+ 759.42286 256.4
[M+K]+ 780.35220 252.7
[M+H-H2O]+ 724.38630 246.9
[M+HCOO]- 786.38724 273.6
[M+CH3COO]- 800.40289 263.0
[M+Na-2H]- 762.36371 258.1
[M]+ 741.38849 258.9
[M]- 741.38959 258.9
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