CID 16098692

Chembl267645

Structural Information

Molecular Formula
C40H52N6O3
SMILES
CC[C@@H](C1=C(N=NN1[C@@H](CC2=CC=CC=C2)[C@H](CC3=CC=CC=C3)NC(=O)OC4CCCC4)CN5CCN(CC5)C6=C(C=CC(=C6)C)C)O
InChI
InChI=1S/C40H52N6O3/c1-4-38(47)39-35(28-44-21-23-45(24-22-44)36-25-29(2)19-20-30(36)3)42-43-46(39)37(27-32-15-9-6-10-16-32)34(26-31-13-7-5-8-14-31)41-40(48)49-33-17-11-12-18-33/h5-10,13-16,19-20,25,33-34,37-38,47H,4,11-12,17-18,21-24,26-28H2,1-3H3,(H,41,48)/t34-,37-,38-/m0/s1
InChIKey
KXMNWSIMAXNPPJ-XHFCRVKJSA-N
Compound name
cyclopentyl N-[(2S,3S)-3-[4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5-[(1S)-1-hydroxypropyl]triazol-1-yl]-1,4-diphenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

664.4101 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.41738 253.0
[M+Na]+ 687.39932 248.1
[M-H]- 663.40282 261.9
[M+NH4]+ 682.44392 246.3
[M+K]+ 703.37326 241.6
[M+H-H2O]+ 647.40736 237.6
[M+HCOO]- 709.40830 257.3
[M+CH3COO]- 723.42395 252.6
[M+Na-2H]- 685.38477 240.7
[M]+ 664.40955 247.6
[M]- 664.41065 247.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.