CID 480508

[(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-(2,2-dimethylpropanoylamino)-2,2-dimethyl-butyl]amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C35H49N3O10S
SMILES
CC(C)(C)C(=O)NCCC(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/c1-34(2,3)32(40)36-15-14-35(4,5)21-38(49(42,43)24-11-12-28-29(18-24)47-22-46-28)19-27(39)26(17-23-9-7-6-8-10-23)37-33(41)48-30-20-45-31-25(30)13-16-44-31/h6-12,18,25-27,30-31,39H,13-17,19-22H2,1-5H3,(H,36,40)(H,37,41)/t25-,26-,27+,30-,31+/m0/s1
InChIKey
FVUNQQVHUKZKIF-JIPUOCAHSA-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-(2,2-dimethylpropanoylamino)-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

703.31384 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.32112 262.7
[M+Na]+ 726.30306 266.5
[M-H]- 702.30656 266.7
[M+NH4]+ 721.34766 267.0
[M+K]+ 742.27700 272.9
[M+H-H2O]+ 686.31110 251.2
[M+HCOO]- 748.31204 267.8
[M+CH3COO]- 762.32769 279.9
[M+Na-2H]- 724.28851 279.7
[M]+ 703.31329 288.5
[M]- 703.31439 288.5
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.