CID 508202

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

Structural Information

Molecular Formula
C40H53N5O4S
SMILES
CC1=C(C=C(C=C1)C(=O)N(C)CC2=CC=CC=N2)C(=O)N[C@@H](CSC3=CC=CC=C3)[C@H](CN4C[C@H]5CCCC[C@H]5C[C@H]4C(=O)NC(C)(C)C)O
InChI
InChI=1S/C40H53N5O4S/c1-27-18-19-29(39(49)44(5)24-31-15-11-12-20-41-31)21-33(27)37(47)42-34(26-50-32-16-7-6-8-17-32)36(46)25-45-23-30-14-10-9-13-28(30)22-35(45)38(48)43-40(2,3)4/h6-8,11-12,15-21,28,30,34-36,46H,9-10,13-14,22-26H2,1-5H3,(H,42,47)(H,43,48)/t28-,30+,34-,35-,36-/m0/s1
InChIKey
ACOQRLTVCDCXPA-KMNWBSHKSA-N
Compound name
3-N-[(2R,3S)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]-1-N,4-dimethyl-1-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

699.38184 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.38912 258.2
[M+Na]+ 722.37106 250.8
[M-H]- 698.37456 263.7
[M+NH4]+ 717.41566 252.2
[M+K]+ 738.34500 247.5
[M+H-H2O]+ 682.37910 245.9
[M+HCOO]- 744.38004 258.1
[M+CH3COO]- 758.39569 286.5
[M+Na-2H]- 720.35651 253.6
[M]+ 699.38129 254.6
[M]- 699.38239 254.6
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.