CID 506891

(3s,4as,8as)-2-[(2r,3s)-3-[[(2s)-2-benzamido-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]-n-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinoline-3-carboxamide

Structural Information

Molecular Formula
C37H54N4O4
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)O)NC(=O)C4=CC=CC=C4
InChI
InChI=1S/C37H54N4O4/c1-36(2,3)32(39-33(43)26-17-11-8-12-18-26)35(45)38-29(21-25-15-9-7-10-16-25)31(42)24-41-23-28-20-14-13-19-27(28)22-30(41)34(44)40-37(4,5)6/h7-12,15-18,27-32,42H,13-14,19-24H2,1-6H3,(H,38,45)(H,39,43)(H,40,44)/t27-,28+,29-,30-,31+,32+/m0/s1
InChIKey
IIIPKFXVYVTXRH-BUOONKCFSA-N
Compound name
(3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-benzamido-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-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

618.4145 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.42178 244.9
[M+Na]+ 641.40372 236.7
[M-H]- 617.40722 247.9
[M+NH4]+ 636.44832 242.9
[M+K]+ 657.37766 234.9
[M+H-H2O]+ 601.41176 234.7
[M+HCOO]- 663.41270 247.7
[M+CH3COO]- 677.42835 272.3
[M+Na-2H]- 639.38917 240.3
[M]+ 618.41395 237.1
[M]- 618.41505 237.1
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.