CID 470616

N-((1s,2r)-3-{3-aza-4-[n-(tert-butyl)carbamoyl]bicyclo[4.4.0]dec-3-yl}-2-hydroxy-1-benzylpropyl)[2-methyl-5-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)phenyl]carboxamide

Structural Information

Molecular Formula
C42H54N4O4
SMILES
CC1=C(C=C(C=C1)C(=O)N2CCC3=CC=CC=C3C2)C(=O)N[C@@H](CC4=CC=CC=C4)[C@@H](CN5CC6CCCCC6CC5C(=O)NC(C)(C)C)O
InChI
InChI=1S/C42H54N4O4/c1-28-18-19-32(41(50)45-21-20-30-14-8-10-16-33(30)25-45)23-35(28)39(48)43-36(22-29-12-6-5-7-13-29)38(47)27-46-26-34-17-11-9-15-31(34)24-37(46)40(49)44-42(2,3)4/h5-8,10,12-14,16,18-19,23,31,34,36-38,47H,9,11,15,17,20-22,24-27H2,1-4H3,(H,43,48)(H,44,49)/t31?,34?,36-,37?,38+/m0/s1
InChIKey
YSWHQXPXNDQJSJ-LDQGQXFDSA-N
Compound name
N-tert-butyl-2-[(2R,3S)-3-[[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylbenzoyl]amino]-2-hydroxy-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

678.4145 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.42178 257.9
[M+Na]+ 701.40372 250.3
[M-H]- 677.40722 262.5
[M+NH4]+ 696.44832 252.3
[M+K]+ 717.37766 245.8
[M+H-H2O]+ 661.41176 244.0
[M+HCOO]- 723.41270 256.2
[M+CH3COO]- 737.42835 281.5
[M+Na-2H]- 699.38917 251.3
[M]+ 678.41395 247.8
[M]- 678.41505 247.8
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.