CID 5742988

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

Structural Information

Molecular Formula
C37H47N3O7
SMILES
CC1=CC(=CC(=C1OCC(=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)N(C)C
InChI
InChI=1S/C37H47N3O7/c1-24-17-29(40(3)4)18-25(2)35(24)45-23-34(42)38-28(19-26-11-7-5-8-12-26)21-32(41)31(20-27-13-9-6-10-14-27)39-37(43)47-33-22-46-36-30(33)15-16-44-36/h5-14,17-18,28,30-33,36,41H,15-16,19-23H2,1-4H3,(H,38,42)(H,39,43)/t28-,30-,31-,32-,33-,36+/m0/s1
InChIKey
SQKRZWTZLGTQDP-JWHHKGEOSA-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-[4-(dimethylamino)-2,6-dimethylphenoxy]acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

645.34143 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.34871 257.3
[M+Na]+ 668.33065 251.9
[M-H]- 644.33415 269.7
[M+NH4]+ 663.37525 256.8
[M+K]+ 684.30459 253.9
[M+H-H2O]+ 628.33869 247.8
[M+HCOO]- 690.33963 269.6
[M+CH3COO]- 704.35528 277.1
[M+Na-2H]- 666.31610 248.4
[M]+ 645.34088 260.3
[M]- 645.34198 260.3
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.