CID 5742998

[(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-nitro-phenoxy)acetyl]amino]-2-hydroxy-5-phenyl-pentyl]carbamate

Structural Information

Molecular Formula
C35H41N3O9
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)[N+](=O)[O-]
InChI
InChI=1S/C35H41N3O9/c1-22-15-27(38(42)43)16-23(2)33(22)45-21-32(40)36-26(17-24-9-5-3-6-10-24)19-30(39)29(18-25-11-7-4-8-12-25)37-35(41)47-31-20-46-34-28(31)13-14-44-34/h3-12,15-16,26,28-31,34,39H,13-14,17-21H2,1-2H3,(H,36,40)(H,37,41)/t26-,28-,29-,30-,31?,34+/m0/s1
InChIKey
JINKISLXVHISGQ-LMNGKBAYSA-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-nitrophenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

647.2843 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.29158 251.4
[M+Na]+ 670.27352 244.2
[M-H]- 646.27702 262.4
[M+NH4]+ 665.31812 249.0
[M+K]+ 686.24746 241.8
[M+H-H2O]+ 630.28156 246.1
[M+HCOO]- 692.28250 263.3
[M+CH3COO]- 706.29815 264.1
[M+Na-2H]- 668.25897 247.1
[M]+ 647.28375 251.1
[M]- 647.28485 251.1
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.