CID 508192

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-dimethyl-n1-(2-quinolinylmethyl)-

Structural Information

Molecular Formula
C44H55N5O4
SMILES
CC1=C(C=C(C=C1)C(=O)N(C)CC2=NC3=CC=CC=C3C=C2)C(=O)N[C@@H](CC4=CC=CC=C4)[C@H](CN5C[C@H]6CCCC[C@H]6C[C@H]5C(=O)NC(C)(C)C)O
InChI
InChI=1S/C44H55N5O4/c1-29-19-20-33(43(53)48(5)27-35-22-21-31-15-11-12-18-37(31)45-35)24-36(29)41(51)46-38(23-30-13-7-6-8-14-30)40(50)28-49-26-34-17-10-9-16-32(34)25-39(49)42(52)47-44(2,3)4/h6-8,11-15,18-22,24,32,34,38-40,50H,9-10,16-17,23,25-28H2,1-5H3,(H,46,51)(H,47,52)/t32-,34+,38-,39-,40-/m0/s1
InChIKey
ZYMSBYBGIGTGOC-OSGMVBNPSA-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-dimethyl-1-N-(quinolin-2-ylmethyl)benzene-1,3-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

717.4254 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.43268 265.1
[M+Na]+ 740.41462 257.4
[M-H]- 716.41812 271.3
[M+NH4]+ 735.45922 258.2
[M+K]+ 756.38856 254.4
[M+H-H2O]+ 700.42266 250.6
[M+HCOO]- 762.42360 267.0
[M+CH3COO]- 776.43925 293.5
[M+Na-2H]- 738.40007 260.2
[M]+ 717.42485 258.8
[M]- 717.42595 258.8
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.