CID 479181

Tert-butyl 3-[4-[2-[(1s,3r)-4-[(3ar,8bs)-2,2-dimethyl-4,8b-dihydro-3ah-indeno[1,2-d]oxazol-1-yl]-3-benzyl-1-[[(2s)-2-(tert-butylcarbamoyl)-4-(3-pyridylmethyl)piperazin-1-yl]methyl]-4-oxo-butoxy]-2-oxo-ethoxy]phenyl]-2-(tert-butoxycarbonylamino)propanoate

Structural Information

Molecular Formula
C59H78N6O10
SMILES
CC1(N([C@@H]2[C@H](O1)CC3=CC=CC=C23)C(=O)[C@H](CC4=CC=CC=C4)C[C@@H](CN5CCN(C[C@H]5C(=O)NC(C)(C)C)CC6=CN=CC=C6)OC(=O)COC7=CC=C(C=C7)CC(C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C
InChI
InChI=1S/C59H78N6O10/c1-56(2,3)62-52(67)48-37-63(35-41-20-17-27-60-34-41)28-29-64(48)36-45(32-43(30-39-18-13-12-14-19-39)53(68)65-51-46-22-16-15-21-42(46)33-49(51)73-59(65,10)11)72-50(66)38-71-44-25-23-40(24-26-44)31-47(54(69)74-57(4,5)6)61-55(70)75-58(7,8)9/h12-27,34,43,45,47-49,51H,28-33,35-38H2,1-11H3,(H,61,70)(H,62,67)/t43-,45+,47?,48+,49-,51+/m1/s1
InChIKey
BZGCKVMHKFQGJI-CMQNVPGYSA-N
Compound name
tert-butyl 3-[4-[2-[(2S,4R)-5-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-4-benzyl-1-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-5-oxopentan-2-yl]oxy-2-oxoethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1030.578 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1031.5853 290.6
[M+Na]+ 1053.5672 297.7
[M-H]- 1029.5707 292.9
[M+NH4]+ 1048.6118 294.0
[M+K]+ 1069.5412 284.4
[M+H-H2O]+ 1013.5753 268.3
[M+HCOO]- 1075.5762 294.4
[M+CH3COO]- 1089.5919 296.8
[M+Na-2H]- 1051.5527 304.8
[M]+ 1030.5775 324.0
[M]- 1030.5785 324.0
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.