CID 11513207

Schembl14078461

Structural Information

Molecular Formula
C42H51N5O5
SMILES
CC(C)(C1=CC=CC=C1)NC(=O)C2=NN(C(=C2)C(=O)N[C@H]3CCCC[C@@H]3OCC4=CC=CC=C4)CC(=O)N[C@H]5CCCC[C@@H]5OCC6=CC=CC=C6
InChI
InChI=1S/C42H51N5O5/c1-42(2,32-20-10-5-11-21-32)45-40(49)35-26-36(41(50)44-34-23-13-15-25-38(34)52-29-31-18-8-4-9-19-31)47(46-35)27-39(48)43-33-22-12-14-24-37(33)51-28-30-16-6-3-7-17-30/h3-11,16-21,26,33-34,37-38H,12-15,22-25,27-29H2,1-2H3,(H,43,48)(H,44,50)(H,45,49)/t33-,34-,37-,38-/m0/s1
InChIKey
CZTQOKSBAVZIIG-JOJDORDVSA-N
Compound name
1-[2-oxo-2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(2-phenylpropan-2-yl)pyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

705.38904 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.39632 256.8
[M+Na]+ 728.37826 248.8
[M-H]- 704.38176 268.3
[M+NH4]+ 723.42286 249.7
[M+K]+ 744.35220 244.9
[M+H-H2O]+ 688.38630 241.4
[M+HCOO]- 750.38724 265.3
[M+CH3COO]- 764.40289 283.6
[M+Na-2H]- 726.36371 251.8
[M]+ 705.38849 249.5
[M]- 705.38959 249.5
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