CID 480462

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

Structural Information

Molecular Formula
C32H47N5O8S
SMILES
CC(C)(CCNC(=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=C(C=C4)N
InChI
InChI=1S/C32H47N5O8S/c1-32(2,15-16-34-30(39)36(3)4)21-37(46(41,42)24-12-10-23(33)11-13-24)19-27(38)26(18-22-8-6-5-7-9-22)35-31(40)45-28-20-44-29-25(28)14-17-43-29/h5-13,25-29,38H,14-21,33H2,1-4H3,(H,34,39)(H,35,40)/t25-,26-,27+,28-,29+/m0/s1
InChIKey
XVFYWMGCXHKVKT-WNJKUOTESA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[4-(dimethylcarbamoylamino)-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

661.3145 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.32178 250.6
[M+Na]+ 684.30372 243.9
[M-H]- 660.30722 260.2
[M+NH4]+ 679.34832 250.2
[M+K]+ 700.27766 248.8
[M+H-H2O]+ 644.31176 243.6
[M+HCOO]- 706.31270 259.5
[M+CH3COO]- 720.32835 281.1
[M+Na-2H]- 682.28917 282.8
[M]+ 661.31395 292.3
[M]- 661.31505 292.3
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.