CID 515896

Chembl74472

Structural Information

Molecular Formula
C38H52N6O4
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)O)NC(=O)C4=NC5=CC=CC=C5N=C4
InChI
InChI=1S/C38H52N6O4/c1-24(2)34(42-35(46)31-21-39-28-17-11-12-18-29(28)40-31)37(48)41-30(19-25-13-7-6-8-14-25)33(45)23-44-22-27-16-10-9-15-26(27)20-32(44)36(47)43-38(3,4)5/h6-8,11-14,17-18,21,24,26-27,30,32-34,45H,9-10,15-16,19-20,22-23H2,1-5H3,(H,41,48)(H,42,46)(H,43,47)/t26-,27+,30-,32-,33+,34-/m0/s1
InChIKey
COYUFXKETXXNHC-RTNFZYQOSA-N
Compound name
N-[(2S)-1-[[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoxaline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

656.405 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.41228 248.5
[M+Na]+ 679.39422 240.6
[M-H]- 655.39772 250.0
[M+NH4]+ 674.43882 242.7
[M+K]+ 695.36816 238.1
[M+H-H2O]+ 639.40226 236.3
[M+HCOO]- 701.40320 248.4
[M+CH3COO]- 715.41885 280.2
[M+Na-2H]- 677.37967 244.9
[M]+ 656.40445 241.1
[M]- 656.40555 241.1
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.