CID 506889

2-quinolinecarboxamide, n-[(1s)-1-[[[(1s,2r)-3-[(3s,4as,8as)-3-[[(1,1-dimethylethyl)amino]carbonyl]octahydro-2(1h)-isoquinolinyl]-2-hydroxy-1-(phenylmethyl)propyl]amino]carbonyl]-2,2-dimethylpropyl]-

Structural Information

Molecular Formula
C40H55N5O4
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)O)NC(=O)C4=NC5=CC=CC=C5C=C4
InChI
InChI=1S/C40H55N5O4/c1-39(2,3)35(43-36(47)31-21-20-27-16-12-13-19-30(27)41-31)38(49)42-32(22-26-14-8-7-9-15-26)34(46)25-45-24-29-18-11-10-17-28(29)23-33(45)37(48)44-40(4,5)6/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
SDNNDKOIRCGWMC-GIKUREFASA-N
Compound name
N-[(2S)-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]-3,3-dimethyl-1-oxobutan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

669.4254 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.43268 253.1
[M+Na]+ 692.41462 244.9
[M-H]- 668.41812 255.4
[M+NH4]+ 687.45922 248.3
[M+K]+ 708.38856 242.6
[M+H-H2O]+ 652.42266 241.6
[M+HCOO]- 714.42360 252.8
[M+CH3COO]- 728.43925 282.2
[M+Na-2H]- 690.40007 250.5
[M]+ 669.42485 245.7
[M]- 669.42595 245.7
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.