CID 480502

((3s)-oxolan-3-yloxy)-n-[(1s,2r)-3-([(4-aminophenyl)sulfonyl]{2,2-dimethyl-6- [(methylsulfonyl)amino]hexyl}amino)-2-hydroxy-1-benzylpropyl] carboxamide

Structural Information

Molecular Formula
C30H46N4O8S2
SMILES
CC(C)(CCCCNS(=O)(=O)C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C30H46N4O8S2/c1-30(2,16-7-8-17-32-43(3,37)38)22-34(44(39,40)26-13-11-24(31)12-14-26)20-28(35)27(19-23-9-5-4-6-10-23)33-29(36)42-25-15-18-41-21-25/h4-6,9-14,25,27-28,32,35H,7-8,15-22,31H2,1-3H3,(H,33,36)/t25-,27-,28+/m0/s1
InChIKey
RSDXNHCSLGQUSW-RZDMPUFOSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[6-(methanesulfonamido)-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.2757 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.28298 246.5
[M+Na]+ 677.26492 240.7
[M-H]- 653.26842 251.8
[M+NH4]+ 672.30952 244.6
[M+K]+ 693.23886 240.2
[M+H-H2O]+ 637.27296 237.6
[M+HCOO]- 699.27390 251.0
[M+CH3COO]- 713.28955 270.4
[M+Na-2H]- 675.25037 249.6
[M]+ 654.27515 249.8
[M]- 654.27625 249.8
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.