CID 5742985

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

Structural Information

Molecular Formula
C35H42N2O8
SMILES
CC1=C(C(=C(C=C1)O)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
InChI
InChI=1S/C35H42N2O8/c1-22-13-14-29(38)23(2)33(22)43-21-32(40)36-26(17-24-9-5-3-6-10-24)19-30(39)28(18-25-11-7-4-8-12-25)37-35(41)45-31-20-44-34-27(31)15-16-42-34/h3-14,26-28,30-31,34,38-39H,15-21H2,1-2H3,(H,36,40)(H,37,41)/t26-,27-,28-,30-,31-,34+/m0/s1
InChIKey
MQXKNWHJXKRIGF-ZVOHVGGBSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S,5S)-3-hydroxy-5-[[2-(3-hydroxy-2,6-dimethylphenoxy)acetyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

618.2941 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.30138 246.3
[M+Na]+ 641.28332 241.9
[M-H]- 617.28682 256.7
[M+NH4]+ 636.32792 246.0
[M+K]+ 657.25726 242.9
[M+H-H2O]+ 601.29136 237.6
[M+HCOO]- 663.29230 256.6
[M+CH3COO]- 677.30795 264.1
[M+Na-2H]- 639.26877 238.3
[M]+ 618.29355 247.9
[M]- 618.29465 247.9
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.