CID 480664

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

Structural Information

Molecular Formula
C35H48N4O11S
SMILES
CC(=O)NCC(=O)NCCCC(C)(C)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/C35H48N4O11S/c1-23(40)37-18-32(42)36-14-7-13-35(2,3)21-39(51(44,45)25-10-11-29-30(17-25)49-22-48-29)19-28(41)27(16-24-8-5-4-6-9-24)38-34(43)50-31-20-47-33-26(31)12-15-46-33/h4-6,8-11,17,26-28,31,33,41H,7,12-16,18-22H2,1-3H3,(H,36,42)(H,37,40)(H,38,43)/t26-,27-,28+,31-,33+/m0/s1
InChIKey
SEOOYFMTXWHPGJ-BORWLFOTSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[5-[(2-acetamidoacetyl)amino]-2,2-dimethylpentyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

732.304 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.31128 269.2
[M+Na]+ 755.29322 271.3
[M-H]- 731.29672 273.1
[M+NH4]+ 750.33782 273.2
[M+K]+ 771.26716 280.0
[M+H-H2O]+ 715.30126 257.5
[M+HCOO]- 777.30220 273.8
[M+CH3COO]- 791.31785 287.5
[M+Na-2H]- 753.27867 288.5
[M]+ 732.30345 297.3
[M]- 732.30455 297.3
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.