CID 464726

Chembl345187

Structural Information

Molecular Formula
C40H55N5O6S
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C40H55N5O6S/c1-39(2,3)44-37(48)33-23-28-17-10-11-18-29(28)24-45(33)25-34(46)32(22-26-14-8-7-9-15-26)42-38(49)35(40(4,5)52(6,50)51)43-36(47)31-21-20-27-16-12-13-19-30(27)41-31/h7-9,12-16,19-21,28-29,32-35,46H,10-11,17-18,22-25H2,1-6H3,(H,42,49)(H,43,47)(H,44,48)/t28-,29+,32-,33-,34+,35+/m0/s1
InChIKey
QJMAYXGAURCBTD-GIKUREFASA-N
Compound name
N-[(2R)-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-3-methylsulfonyl-1-oxobutan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

733.3873 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.39458 254.1
[M+Na]+ 756.37652 245.4
[M-H]- 732.38002 255.6
[M+NH4]+ 751.42112 246.9
[M+K]+ 772.35046 244.8
[M+H-H2O]+ 716.38456 244.7
[M+HCOO]- 778.38550 248.8
[M+CH3COO]- 792.40115 289.2
[M+Na-2H]- 754.36197 256.5
[M]+ 733.38675 250.5
[M]- 733.38785 250.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.