CID 480676

[(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-[6-[[2-(methanesulfonamido)acetyl]amino]-2,2-dimethyl-hexyl]amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C35H50N4O12S2
SMILES
CC(C)(CCCCNC(=O)CNS(=O)(=O)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/C35H50N4O12S2/c1-35(2,14-7-8-15-36-32(41)19-37-52(3,43)44)22-39(53(45,46)25-11-12-29-30(18-25)50-23-49-29)20-28(40)27(17-24-9-5-4-6-10-24)38-34(42)51-31-21-48-33-26(31)13-16-47-33/h4-6,9-12,18,26-28,31,33,37,40H,7-8,13-17,19-23H2,1-3H3,(H,36,41)(H,38,42)/t26-,27-,28+,31-,33+/m0/s1
InChIKey
SBOLOUQSQMEOLW-BORWLFOTSA-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-[6-[[2-(methanesulfonamido)acetyl]amino]-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

782.2867 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.29398 271.1
[M+Na]+ 805.27592 275.4
[M-H]- 781.27942 275.4
[M+NH4]+ 800.32052 275.8
[M+K]+ 821.24986 282.0
[M+H-H2O]+ 765.28396 260.6
[M+HCOO]- 827.28490 276.4
[M+CH3COO]- 841.30055 291.4
[M+Na-2H]- 803.26137 289.4
[M]+ 782.28615 300.7
[M]- 782.28725 300.7
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.