CID 16098695

Chembl405393

Structural Information

Molecular Formula
C38H47ClN6O3
SMILES
CC1=C(C=C(C=C1)Cl)N2CCN(CC2)CC3=C(N(N=N3)[C@@H](CC4=CC=CC=C4)[C@H](CC5=CC=CC=C5)NC(=O)OC6CCCC6)[C@@H](C)O
InChI
InChI=1S/C38H47ClN6O3/c1-27-17-18-31(39)25-35(27)44-21-19-43(20-22-44)26-34-37(28(2)46)45(42-41-34)36(24-30-13-7-4-8-14-30)33(23-29-11-5-3-6-12-29)40-38(47)48-32-15-9-10-16-32/h3-8,11-14,17-18,25,28,32-33,36,46H,9-10,15-16,19-24,26H2,1-2H3,(H,40,47)/t28-,33+,36+/m1/s1
InChIKey
FJJMMLZBKOBRAP-ZILBYDESSA-N
Compound name
cyclopentyl N-[(2S,3S)-3-[4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-5-[(1R)-1-hydroxyethyl]triazol-1-yl]-1,4-diphenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

670.33984 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.34712 251.3
[M+Na]+ 693.32906 248.1
[M-H]- 669.33256 260.4
[M+NH4]+ 688.37366 245.5
[M+K]+ 709.30300 241.0
[M+H-H2O]+ 653.33710 235.8
[M+HCOO]- 715.33804 251.9
[M+CH3COO]- 729.35369 251.4
[M+Na-2H]- 691.31451 239.5
[M]+ 670.33929 248.1
[M]- 670.34039 248.1
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.