CID 16098726

Chembl405122

Structural Information

Molecular Formula
C40H54N6O2Si
SMILES
CC1=CC(=C(C=C1)C)N2CCN(CC2)CC3=C(N(N=N3)[C@@H](CC4=CC=CC=C4)[C@H](CC5=CC=CC=C5)NC(=O)OC6CCCC6)[Si](C)(C)C
InChI
InChI=1S/C40H54N6O2Si/c1-30-20-21-31(2)37(26-30)45-24-22-44(23-25-45)29-36-39(49(3,4)5)46(43-42-36)38(28-33-16-10-7-11-17-33)35(27-32-14-8-6-9-15-32)41-40(47)48-34-18-12-13-19-34/h6-11,14-17,20-21,26,34-35,38H,12-13,18-19,22-25,27-29H2,1-5H3,(H,41,47)/t35-,38-/m0/s1
InChIKey
UQGYMHCYYKLYQA-LFGICVIVSA-N
Compound name
cyclopentyl N-[(2S,3S)-3-[4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5-trimethylsilyltriazol-1-yl]-1,4-diphenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

678.4078 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.41508 258.8
[M+Na]+ 701.39702 254.8
[M-H]- 677.40052 268.7
[M+NH4]+ 696.44162 253.0
[M+K]+ 717.37096 247.8
[M+H-H2O]+ 661.40506 243.0
[M+HCOO]- 723.40600 263.1
[M+CH3COO]- 737.42165 258.7
[M+Na-2H]- 699.38247 247.8
[M]+ 678.40725 253.9
[M]- 678.40835 253.9
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.