CID 480465

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

Structural Information

Molecular Formula
C31H46N4O9S2
SMILES
CC(C)(CCCNS(=O)(=O)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/C31H46N4O9S2/c1-31(2,15-7-16-33-45(3,38)39)21-35(46(40,41)24-12-10-23(32)11-13-24)19-27(36)26(18-22-8-5-4-6-9-22)34-30(37)44-28-20-43-29-25(28)14-17-42-29/h4-6,8-13,25-29,33,36H,7,14-21,32H2,1-3H3,(H,34,37)/t25-,26-,27+,28-,29+/m0/s1
InChIKey
NZALYMVTZNVNSD-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-[5-(methanesulfonamido)-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

682.2706 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.27788 249.6
[M+Na]+ 705.25982 244.1
[M-H]- 681.26332 256.9
[M+NH4]+ 700.30442 248.3
[M+K]+ 721.23376 246.6
[M+H-H2O]+ 665.26786 244.3
[M+HCOO]- 727.26880 252.8
[M+CH3COO]- 741.28445 275.4
[M+Na-2H]- 703.24527 275.1
[M]+ 682.27005 254.8
[M]- 682.27115 254.8
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.