CID 16074270

1h-pyrazole-3,5-dicarboxamide, 1-[2-oxo-2-[[(2s)-2-(phenylmethoxy)cyclohexyl]amino]ethyl]-n5-[(1s,2s)-2-(phenylmethoxy)cyclohexyl]-n3-(1,2,3,4-tetrahydro-1-naphthalenyl)-

Structural Information

Molecular Formula
C43H51N5O5
SMILES
C1CC[C@@H]([C@H](C1)NC(=O)C2=CC(=NN2CC(=O)NC3CCCC[C@@H]3OCC4=CC=CC=C4)C(=O)NC5CCCC6=CC=CC=C56)OCC7=CC=CC=C7
InChI
InChI=1S/C43H51N5O5/c49-41(44-35-21-9-11-24-39(35)52-28-30-14-3-1-4-15-30)27-48-38(26-37(47-48)42(50)45-34-23-13-19-32-18-7-8-20-33(32)34)43(51)46-36-22-10-12-25-40(36)53-29-31-16-5-2-6-17-31/h1-8,14-18,20,26,34-36,39-40H,9-13,19,21-25,27-29H2,(H,44,49)(H,45,50)(H,46,51)/t34?,35?,36-,39-,40-/m0/s1
InChIKey
LGHJOLXZTIBGON-DAOLMKGHSA-N
Compound name
1-[2-oxo-2-[[(2S)-2-phenylmethoxycyclohexyl]amino]ethyl]-5-N-[(1S,2S)-2-phenylmethoxycyclohexyl]-3-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazole-3,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

717.38904 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.39632 254.5
[M+Na]+ 740.37826 245.7
[M-H]- 716.38176 265.6
[M+NH4]+ 735.42286 247.4
[M+K]+ 756.35220 241.1
[M+H-H2O]+ 700.38630 238.3
[M+HCOO]- 762.38724 260.8
[M+CH3COO]- 776.40289 252.9
[M+Na-2H]- 738.36371 247.9
[M]+ 717.38849 244.3
[M]- 717.38959 244.3
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

No patent data available for this compound.