CID 508200

1,3-benzenedicarboxamide, n3-[(1s,2s)-3-[(3s,4as,8as)-3-[[(1,1-dimethylethyl)amino]carbonyl]octahydro-2(1h)-isoquinolinyl]-2-hydroxy-1-(phenylmethyl)propyl]-n1-[(4-fluorophenyl)methyl]-n1,4-dimethyl-

Structural Information

Molecular Formula
C41H53FN4O4
SMILES
CC1=C(C=C(C=C1)C(=O)N(C)CC2=CC=C(C=C2)F)C(=O)N[C@@H](CC3=CC=CC=C3)[C@H](CN4C[C@H]5CCCC[C@H]5C[C@H]4C(=O)NC(C)(C)C)O
InChI
InChI=1S/C41H53FN4O4/c1-27-15-18-31(40(50)45(5)24-29-16-19-33(42)20-17-29)22-34(27)38(48)43-35(21-28-11-7-6-8-12-28)37(47)26-46-25-32-14-10-9-13-30(32)23-36(46)39(49)44-41(2,3)4/h6-8,11-12,15-20,22,30,32,35-37,47H,9-10,13-14,21,23-26H2,1-5H3,(H,43,48)(H,44,49)/t30-,32+,35-,36-,37-/m0/s1
InChIKey
SMVMVIOXNCHIBI-XASKEDIJSA-N
Compound name
3-N-[(2S,3S)-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]-1-N-[(4-fluorophenyl)methyl]-1-N,4-dimethylbenzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

684.4051 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.41238 262.8
[M+Na]+ 707.39432 256.2
[M-H]- 683.39782 268.9
[M+NH4]+ 702.43892 258.3
[M+K]+ 723.36826 253.2
[M+H-H2O]+ 667.40236 249.0
[M+HCOO]- 729.40330 266.8
[M+CH3COO]- 743.41895 288.0
[M+Na-2H]- 705.37977 254.6
[M]+ 684.40455 255.8
[M]- 684.40565 255.8
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.