CID 508204

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

Structural Information

Molecular Formula
C44H55N5O4S
SMILES
CC1=C(C=C(C=C1)C(=O)N(C)CC2=CC=CC=N2)C(=O)N[C@@H](CSC3=CC4=CC=CC=C4C=C3)[C@H](CN5C[C@H]6CCCC[C@H]6C[C@H]5C(=O)NC(C)(C)C)O
InChI
InChI=1S/C44H55N5O4S/c1-29-17-18-33(43(53)48(5)26-35-16-10-11-21-45-35)23-37(29)41(51)46-38(28-54-36-20-19-30-12-6-7-13-31(30)22-36)40(50)27-49-25-34-15-9-8-14-32(34)24-39(49)42(52)47-44(2,3)4/h6-7,10-13,16-23,32,34,38-40,50H,8-9,14-15,24-28H2,1-5H3,(H,46,51)(H,47,52)/t32-,34+,38-,39-,40-/m0/s1
InChIKey
YLJHTPCUIBBNDF-OSGMVBNPSA-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-naphthalen-2-ylsulfanylbutan-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

749.39746 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.40474 265.3
[M+Na]+ 772.38668 257.5
[M-H]- 748.39018 270.7
[M+NH4]+ 767.43128 257.9
[M+K]+ 788.36062 254.2
[M+H-H2O]+ 732.39472 252.4
[M+HCOO]- 794.39566 263.1
[M+CH3COO]- 808.41131 296.0
[M+Na-2H]- 770.37213 262.1
[M]+ 749.39691 261.9
[M]- 749.39801 261.9
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.