CID 464722

Chembl154416

Structural Information

Molecular Formula
C40H55N5O4S
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)SC)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C40H55N5O4S/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)50-6)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
ARBFDFUYDDALSU-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-methylsulfanyl-1-oxobutan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

701.39746 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.40474 253.6
[M+Na]+ 724.38668 245.0
[M-H]- 700.39018 254.9
[M+NH4]+ 719.43128 248.0
[M+K]+ 740.36062 242.3
[M+H-H2O]+ 684.39472 243.3
[M+HCOO]- 746.39566 249.0
[M+CH3COO]- 760.41131 285.5
[M+Na-2H]- 722.37213 252.4
[M]+ 701.39691 249.0
[M]- 701.39801 249.0
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.