CID 480532

[(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-4-(2-methylpropanoylamino)butyl]amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C34H47N3O10S
SMILES
CC(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/C34H47N3O10S/c1-22(2)31(39)35-14-13-34(3,4)20-37(48(41,42)24-10-11-28-29(17-24)46-21-45-28)18-27(38)26(16-23-8-6-5-7-9-23)36-33(40)47-30-19-44-32-25(30)12-15-43-32/h5-11,17,22,25-27,30,32,38H,12-16,18-21H2,1-4H3,(H,35,39)(H,36,40)/t25-,26-,27+,30-,32+/m0/s1
InChIKey
VRUDTMOYADEWTH-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-4-(2-methylpropanoylamino)butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

689.2982 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.30548 261.4
[M+Na]+ 712.28742 264.5
[M-H]- 688.29092 265.6
[M+NH4]+ 707.33202 265.7
[M+K]+ 728.26136 271.9
[M+H-H2O]+ 672.29546 250.0
[M+HCOO]- 734.29640 266.6
[M+CH3COO]- 748.31205 278.3
[M+Na-2H]- 710.27287 279.3
[M]+ 689.29765 289.1
[M]- 689.29875 289.1
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.