CID 480470

((2r)-4,6-dioxabicyclo[3.3.0]oct-2-yloxy)-n-[(1s,2r)-3-([(3-aminophenyl)sulfonyl] {5-[(dimethylamino)carbonylamino]-2,2-dimethylpentyl}amino)-2-hydroxy-1-benzylpropyl] carboxamide

Structural Information

Molecular Formula
C33H49N5O8S
SMILES
CC(C)(CCCNC(=O)N(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=CC=CC(=C4)N
InChI
InChI=1S/C33H49N5O8S/c1-33(2,15-9-16-35-31(40)37(3)4)22-38(47(42,43)25-13-8-12-24(34)19-25)20-28(39)27(18-23-10-6-5-7-11-23)36-32(41)46-29-21-45-30-26(29)14-17-44-30/h5-8,10-13,19,26-30,39H,9,14-18,20-22,34H2,1-4H3,(H,35,40)(H,36,41)/t26-,27-,28+,29-,30+/m0/s1
InChIKey
JDZFQGPPDQTHKK-FVYAUOJASA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-[5-(dimethylcarbamoylamino)-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

675.3302 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.33748 254.5
[M+Na]+ 698.31942 247.3
[M-H]- 674.32292 263.9
[M+NH4]+ 693.36402 253.5
[M+K]+ 714.29336 252.1
[M+H-H2O]+ 658.32746 247.4
[M+HCOO]- 720.32840 263.1
[M+CH3COO]- 734.34405 283.7
[M+Na-2H]- 696.30487 285.7
[M]+ 675.32965 295.1
[M]- 675.33075 295.1
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.