CID 5742991

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2s,4s)-4-[[2-(3-amino-2,4,6-trimethyl-phenoxy)acetyl]amino]-1-benzyl-2-hydroxy-5-phenyl-pentyl]carbamate

Structural Information

Molecular Formula
C36H45N3O7
SMILES
CC1=CC(=C(C(=C1N)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)C
InChI
InChI=1S/C36H45N3O7/c1-22-16-23(2)34(24(3)33(22)37)44-21-32(41)38-27(17-25-10-6-4-7-11-25)19-30(40)29(18-26-12-8-5-9-13-26)39-36(42)46-31-20-45-35-28(31)14-15-43-35/h4-13,16,27-31,35,40H,14-15,17-21,37H2,1-3H3,(H,38,41)(H,39,42)/t27-,28-,29-,30-,31-,35+/m0/s1
InChIKey
OGLVKFHEABFDBP-NMERYZKTSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S,5S)-5-[[2-(3-amino-2,4,6-trimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

631.32574 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.33302 253.6
[M+Na]+ 654.31496 249.4
[M-H]- 630.31846 264.9
[M+NH4]+ 649.35956 253.2
[M+K]+ 670.28890 250.1
[M+H-H2O]+ 614.32300 244.4
[M+HCOO]- 676.32394 265.2
[M+CH3COO]- 690.33959 272.9
[M+Na-2H]- 652.30041 244.3
[M]+ 631.32519 254.8
[M]- 631.32629 254.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.