CID 515899

Bdbm9304

Structural Information

Molecular Formula
C37H55ClN8O5
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]4CCOC4)NC(=O)C5=C(N=C(C(=N5)Cl)N(C)C)N)O
InChI
InChI=1S/C37H55ClN8O5/c1-37(2,3)44-34(48)27-18-23-13-9-10-14-24(23)19-46(27)20-28(47)26(17-22-11-7-6-8-12-22)40-35(49)29(25-15-16-51-21-25)42-36(50)30-32(39)43-33(45(4)5)31(38)41-30/h6-8,11-12,23-29,47H,9-10,13-21H2,1-5H3,(H2,39,43)(H,40,49)(H,42,50)(H,44,48)/t23-,24+,25-,26-,27-,28+,29-/m0/s1
InChIKey
NPEMYFWDGCYISM-DFTYQABXSA-N
Compound name
(3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-[[3-amino-6-chloro-5-(dimethylamino)pyrazine-2-carbonyl]amino]-2-[(3R)-oxolan-3-yl]acetyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

726.3984 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.40568 249.8
[M+Na]+ 749.38762 252.6
[M-H]- 725.39112 246.9
[M+NH4]+ 744.43222 251.6
[M+K]+ 765.36156 248.4
[M+H-H2O]+ 709.39566 229.4
[M+HCOO]- 771.39660 252.8
[M+CH3COO]- 785.41225 297.0
[M+Na-2H]- 747.37307 274.0
[M]+ 726.39785 280.6
[M]- 726.39895 280.6
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.