CID 515889

Bdbm9295

Structural Information

Molecular Formula
C40H53N5O4S
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@H]4CCSC4)NC(=O)C5=NC6=CC=CC=C6C=C5)O
InChI
InChI=1S/C40H53N5O4S/c1-40(2,3)44-38(48)34-22-28-14-7-8-15-29(28)23-45(34)24-35(46)33(21-26-11-5-4-6-12-26)42-39(49)36(30-19-20-50-25-30)43-37(47)32-18-17-27-13-9-10-16-31(27)41-32/h4-6,9-13,16-18,28-30,33-36,46H,7-8,14-15,19-25H2,1-3H3,(H,42,49)(H,43,47)(H,44,48)/t28-,29+,30-,33-,34-,35+,36-/m0/s1
InChIKey
ZOMNPGWFMCUJBM-UEMRSFKDSA-N
Compound name
N-[(1S)-2-[[(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]-2-oxo-1-[(3R)-thiolan-3-yl]ethyl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

699.38184 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.38912 247.6
[M+Na]+ 722.37106 238.1
[M-H]- 698.37456 252.1
[M+NH4]+ 717.41566 243.5
[M+K]+ 738.34500 235.2
[M+H-H2O]+ 682.37910 237.9
[M+HCOO]- 744.38004 244.2
[M+CH3COO]- 758.39569 281.7
[M+Na-2H]- 720.35651 243.1
[M]+ 699.38129 239.7
[M]- 699.38239 239.7
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.