CID 480663

[(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-(methylcarbamoylamino)acetyl]amino]butyl]amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C34H47N5O11S
SMILES
CC(C)(CCNC(=O)CNC(=O)NC)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/C34H47N5O11S/c1-34(2,12-13-36-30(41)17-37-32(42)35-3)20-39(51(44,45)23-9-10-27-28(16-23)49-21-48-27)18-26(40)25(15-22-7-5-4-6-8-22)38-33(43)50-29-19-47-31-24(29)11-14-46-31/h4-10,16,24-26,29,31,40H,11-15,17-21H2,1-3H3,(H,36,41)(H,38,43)(H2,35,37,42)/t24-,25-,26+,29-,31+/m0/s1
InChIKey
IZQCAFLOEPKASK-DJTBQIKZSA-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-(methylcarbamoylamino)acetyl]amino]butyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

733.29926 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.30654 271.5
[M+Na]+ 756.28848 273.1
[M-H]- 732.29198 275.0
[M+NH4]+ 751.33308 275.4
[M+K]+ 772.26242 283.2
[M+H-H2O]+ 716.29652 259.6
[M+HCOO]- 778.29746 275.9
[M+CH3COO]- 792.31311 278.7
[M+Na-2H]- 754.27393 292.3
[M]+ 733.29871 300.7
[M]- 733.29981 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.