CID 480636

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-3-[(7-acetamido-2,2-dimethyl-heptyl)-(1,3-benzodioxol-5-ylsulfonyl)amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C35H49N3O10S
SMILES
CC(=O)NCCCCCC(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/C35H49N3O10S/c1-24(39)36-16-9-5-8-15-35(2,3)22-38(49(42,43)26-12-13-30-31(19-26)47-23-46-30)20-29(40)28(18-25-10-6-4-7-11-25)37-34(41)48-32-21-45-33-27(32)14-17-44-33/h4,6-7,10-13,19,27-29,32-33,40H,5,8-9,14-18,20-23H2,1-3H3,(H,36,39)(H,37,41)/t27-,28-,29+,32-,33+/m0/s1
InChIKey
VPRQAUARYPJMIW-MSUBEGKCSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(7-acetamido-2,2-dimethylheptyl)-(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

703.31384 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.32112 265.4
[M+Na]+ 726.30306 268.5
[M-H]- 702.30656 268.7
[M+NH4]+ 721.34766 269.4
[M+K]+ 742.27700 276.0
[M+H-H2O]+ 686.31110 256.4
[M+HCOO]- 748.31204 270.2
[M+CH3COO]- 762.32769 280.0
[M+Na-2H]- 724.28851 282.3
[M]+ 703.31329 290.7
[M]- 703.31439 290.7
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.