CID 515893

Bdbm9299

Structural Information

Molecular Formula
C41H55N5O5
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](C4CCOCC4)NC(=O)C5=NC6=CC=CC=C6C=C5)O
InChI
InChI=1S/C41H55N5O5/c1-41(2,3)45-39(49)35-24-30-14-7-8-15-31(30)25-46(35)26-36(47)34(23-27-11-5-4-6-12-27)43-40(50)37(29-19-21-51-22-20-29)44-38(48)33-18-17-28-13-9-10-16-32(28)42-33/h4-6,9-13,16-18,29-31,34-37,47H,7-8,14-15,19-26H2,1-3H3,(H,43,50)(H,44,48)(H,45,49)/t30-,31+,34-,35-,36+,37-/m0/s1
InChIKey
RGTBPOJAPDHIJT-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-(oxan-4-yl)-2-oxoethyl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

697.42035 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.42763 252.2
[M+Na]+ 720.40957 241.4
[M-H]- 696.41307 256.5
[M+NH4]+ 715.45417 243.6
[M+K]+ 736.38351 240.2
[M+H-H2O]+ 680.41761 238.7
[M+HCOO]- 742.41855 249.3
[M+CH3COO]- 756.43420 285.5
[M+Na-2H]- 718.39502 248.0
[M]+ 697.41980 240.8
[M]- 697.42090 240.8
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.