CID 508191

(3s,4as,8as)-n-tert-butyl-2-[(2s,3s)-2-hydroxy-3-[[2-methyl-5-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)benzoyl]amino]-4-phenyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinoline-3-carboxamide

Structural Information

Molecular Formula
C42H54N4O4
SMILES
CC1=C(C=C(C=C1)C(=O)C2C3=CC=CC=C3CCN2)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/C42H54N4O4/c1-27-18-19-31(39(48)38-33-17-11-10-14-29(33)20-21-43-38)23-34(27)40(49)44-35(22-28-12-6-5-7-13-28)37(47)26-46-25-32-16-9-8-15-30(32)24-36(46)41(50)45-42(2,3)4/h5-7,10-14,17-19,23,30,32,35-38,43,47H,8-9,15-16,20-22,24-26H2,1-4H3,(H,44,49)(H,45,50)/t30-,32+,35-,36-,37-,38?/m0/s1
InChIKey
HFFXHXSZMIVBHH-UQWLLNPRSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2S,3S)-2-hydroxy-3-[[2-methyl-5-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)benzoyl]amino]-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 256.0
[M+Na]+ 701.40372 247.9
[M-H]- 677.40722 259.3
[M+NH4]+ 696.44832 249.7
[M+K]+ 717.37766 243.0
[M+H-H2O]+ 661.41176 242.6
[M+HCOO]- 723.41270 253.0
[M+CH3COO]- 737.42835 280.4
[M+Na-2H]- 699.38917 249.4
[M]+ 678.41395 244.4
[M]- 678.41505 244.4
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.