CID 480531

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-3-[1,3-benzodioxol-5-ylsulfonyl-[4-[(2-methoxyacetyl)amino]-2,2-dimethyl-butyl]amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C33H45N3O11S
SMILES
CC(C)(CCNC(=O)COC)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C33H45N3O11S/c1-33(2,12-13-34-30(38)19-42-3)20-36(48(40,41)23-9-10-27-28(16-23)46-21-45-27)17-26(37)25(15-22-7-5-4-6-8-22)35-32(39)47-29-18-44-31-24(29)11-14-43-31/h4-10,16,24-26,29,31,37H,11-15,17-21H2,1-3H3,(H,34,38)(H,35,39)/t24-,25-,26+,29-,31+/m0/s1
InChIKey
CMZINEQLNLYPLL-DJTBQIKZSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-[(2-methoxyacetyl)amino]-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

691.27747 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.28475 261.8
[M+Na]+ 714.26669 264.5
[M-H]- 690.27019 264.9
[M+NH4]+ 709.31129 265.5
[M+K]+ 730.24063 272.3
[M+H-H2O]+ 674.27473 250.6
[M+HCOO]- 736.27567 266.4
[M+CH3COO]- 750.29132 277.0
[M+Na-2H]- 712.25214 278.2
[M]+ 691.27692 286.1
[M]- 691.27802 286.1
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.