CID 475229

N-[(1s,2r)-4-[acetyl-[(1s)-1-benzyl-2-(tert-butylamino)-2-oxo-ethyl]amino]-2-hydroxy-1-[(4-phenylphenyl)methyl]butyl]-3-hydroxy-2-methyl-benzamide

Structural Information

Molecular Formula
C40H47N3O5
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=C(C=C2)C3=CC=CC=C3)[C@@H](CCN([C@@H](CC4=CC=CC=C4)C(=O)NC(C)(C)C)C(=O)C)O
InChI
InChI=1S/C40H47N3O5/c1-27-33(17-12-18-36(27)45)38(47)41-34(25-30-19-21-32(22-20-30)31-15-10-7-11-16-31)37(46)23-24-43(28(2)44)35(39(48)42-40(3,4)5)26-29-13-8-6-9-14-29/h6-22,34-35,37,45-46H,23-26H2,1-5H3,(H,41,47)(H,42,48)/t34-,35-,37+/m0/s1
InChIKey
GRHNWQCHJUJTKR-VUNSNMIUSA-N
Compound name
N-[(2S,3R)-5-[acetyl-[(2S)-1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-(4-phenylphenyl)pentan-2-yl]-3-hydroxy-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

649.35156 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.35884 258.3
[M+Na]+ 672.34078 253.0
[M-H]- 648.34428 266.6
[M+NH4]+ 667.38538 254.9
[M+K]+ 688.31472 251.4
[M+H-H2O]+ 632.34882 245.8
[M+HCOO]- 694.34976 270.3
[M+CH3COO]- 708.36541 278.4
[M+Na-2H]- 670.32623 251.8
[M]+ 649.35101 257.8
[M]- 649.35211 257.8
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.