CID 6483668

Butanamide, n-[(1s,2s)-3-[(2s)-2,3-dihydro-3-oxo-2-(phenylmethyl)-4-[(3ar,8as)-3,3a,8,8a-tetrahydro-2-oxo-2h-indeno[1,2-d]oxazol-8-yl]-1h-pyrrol-2-yl]-2-hydroxy-1-(phenylmethyl)propyl]-3,3-dimethyl-

Structural Information

Molecular Formula
C37H41N3O5
SMILES
CC(C)(C)CC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@]2(C(=O)C(=CN2)C3[C@H]4[C@@H](C5=CC=CC=C35)NC(=O)O4)CC6=CC=CC=C6)O
InChI
InChI=1S/C37H41N3O5/c1-36(2,3)21-30(42)39-28(18-23-12-6-4-7-13-23)29(41)20-37(19-24-14-8-5-9-15-24)34(43)27(22-38-37)31-25-16-10-11-17-26(25)32-33(31)45-35(44)40-32/h4-17,22,28-29,31-33,38,41H,18-21H2,1-3H3,(H,39,42)(H,40,44)/t28-,29-,31?,32+,33-,37-/m0/s1
InChIKey
MZKQIFJSBXZNMO-UOXKCCOISA-N
Compound name
N-[(2S,3S)-4-[(2S)-4-[(3aS,8bR)-2-oxo-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-4-yl]-2-benzyl-3-oxo-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

607.3046 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.31188 243.9
[M+Na]+ 630.29382 243.7
[M-H]- 606.29732 252.5
[M+NH4]+ 625.33842 247.9
[M+K]+ 646.26776 239.1
[M+H-H2O]+ 590.30186 236.5
[M+HCOO]- 652.30280 250.2
[M+CH3COO]- 666.31845 246.9
[M+Na-2H]- 628.27927 236.5
[M]+ 607.30405 242.1
[M]- 607.30515 242.1
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.