CID 16098691

Chembl262496

Structural Information

Molecular Formula
C38H48N6O3
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)CO
InChI
InChI=1S/C38H48N6O3/c1-28-17-18-29(2)35(23-28)43-21-19-42(20-22-43)26-34-37(27-45)44(41-40-34)36(25-31-13-7-4-8-14-31)33(24-30-11-5-3-6-12-30)39-38(46)47-32-15-9-10-16-32/h3-8,11-14,17-18,23,32-33,36,45H,9-10,15-16,19-22,24-27H2,1-2H3,(H,39,46)/t33-,36-/m0/s1
InChIKey
KQAQFCYCPZTDAQ-JUKUECOXSA-N
Compound name
cyclopentyl N-[(2S,3S)-3-[4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5-(hydroxymethyl)triazol-1-yl]-1,4-diphenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

636.3788 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.38608 246.9
[M+Na]+ 659.36802 243.3
[M-H]- 635.37152 256.1
[M+NH4]+ 654.41262 241.4
[M+K]+ 675.34196 236.3
[M+H-H2O]+ 619.37606 231.4
[M+HCOO]- 681.37700 252.8
[M+CH3COO]- 695.39265 247.3
[M+Na-2H]- 657.35347 236.2
[M]+ 636.37825 241.4
[M]- 636.37935 241.4
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.