CID 515888

Bdbm9293

Structural Information

Molecular Formula
C41H55N5O4
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](C4CCCC4)NC(=O)C5=NC6=CC=CC=C6C=C5)O
InChI
InChI=1S/C41H55N5O4/c1-41(2,3)45-39(49)35-24-30-18-9-10-19-31(30)25-46(35)26-36(47)34(23-27-13-5-4-6-14-27)43-40(50)37(29-16-7-8-17-29)44-38(48)33-22-21-28-15-11-12-20-32(28)42-33/h4-6,11-15,20-22,29-31,34-37,47H,7-10,16-19,23-26H2,1-3H3,(H,43,50)(H,44,48)(H,45,49)/t30-,31+,34-,35-,36+,37-/m0/s1
InChIKey
ZVSTVGCGZDZJQW-SPIMXWGGSA-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]-1-cyclopentyl-2-oxoethyl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

681.4254 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.43268 249.6
[M+Na]+ 704.41462 239.3
[M-H]- 680.41812 254.5
[M+NH4]+ 699.45922 245.2
[M+K]+ 720.38856 236.3
[M+H-H2O]+ 664.42266 237.8
[M+HCOO]- 726.42360 249.7
[M+CH3COO]- 740.43925 281.7
[M+Na-2H]- 702.40007 243.0
[M]+ 681.42485 238.7
[M]- 681.42595 238.7
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.