CID 480670

[(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-[2,2-dimethyl-5-[[2-(methylcarbamoylamino)acetyl]amino]pentyl]amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C35H49N5O11S
SMILES
CC(C)(CCCNC(=O)CNC(=O)NC)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/C35H49N5O11S/c1-35(2,13-7-14-37-31(42)18-38-33(43)36-3)21-40(52(45,46)24-10-11-28-29(17-24)50-22-49-28)19-27(41)26(16-23-8-5-4-6-9-23)39-34(44)51-30-20-48-32-25(30)12-15-47-32/h4-6,8-11,17,25-27,30,32,41H,7,12-16,18-22H2,1-3H3,(H,37,42)(H,39,44)(H2,36,38,43)/t25-,26-,27+,30-,32+/m0/s1
InChIKey
SQDUUUGSBXLMDS-LHUZQKNCSA-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-[2,2-dimethyl-5-[[2-(methylcarbamoylamino)acetyl]amino]pentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

747.31494 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.32222 274.2
[M+Na]+ 770.30416 275.8
[M-H]- 746.30766 277.8
[M+NH4]+ 765.34876 278.1
[M+K]+ 786.27810 285.8
[M+H-H2O]+ 730.31220 262.3
[M+HCOO]- 792.31314 278.6
[M+CH3COO]- 806.32879 281.3
[M+Na-2H]- 768.28961 295.1
[M]+ 747.31439 303.4
[M]- 747.31549 303.4
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.