CID 5742987

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

Structural Information

Molecular Formula
C36H45N3O7
SMILES
CC1=CC(=CC(=C1OCC(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC4CO[C@@H]5[C@H]4CCO5)O)C)NC
InChI
InChI=1S/C36H45N3O7/c1-23-16-27(37-3)17-24(2)34(23)44-22-33(41)38-28(18-25-10-6-4-7-11-25)20-31(40)30(19-26-12-8-5-9-13-26)39-36(42)46-32-21-45-35-29(32)14-15-43-35/h4-13,16-17,28-32,35,37,40H,14-15,18-22H2,1-3H3,(H,38,41)(H,39,42)/t28-,29-,30-,31-,32?,35+/m0/s1
InChIKey
BWOWQEAUUIMYRL-SYGDRHLJSA-N
Compound name
[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S,5S)-5-[[2-[2,6-dimethyl-4-(methylamino)phenoxy]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

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.33302 251.5
[M+Na]+ 654.31496 246.5
[M-H]- 630.31846 262.9
[M+NH4]+ 649.35956 251.1
[M+K]+ 670.28890 247.3
[M+H-H2O]+ 614.32300 242.1
[M+HCOO]- 676.32394 263.8
[M+CH3COO]- 690.33959 271.7
[M+Na-2H]- 652.30041 243.9
[M]+ 631.32519 253.1
[M]- 631.32629 253.1
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.