CID 480504

1,3-dioxan-5-yl n-[(1s,2r)-3-[1,3-benzodioxol-5-ylsulfonyl-[6-(methanesulfonamido)-2,2-dimethyl-hexyl]amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C31H45N3O11S2
SMILES
CC(C)(CCCCNS(=O)(=O)C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC2COCOC2)O)S(=O)(=O)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C31H45N3O11S2/c1-31(2,13-7-8-14-32-46(3,37)38)20-34(47(39,40)25-11-12-28-29(16-25)44-22-43-28)17-27(35)26(15-23-9-5-4-6-10-23)33-30(36)45-24-18-41-21-42-19-24/h4-6,9-12,16,24,26-27,32,35H,7-8,13-15,17-22H2,1-3H3,(H,33,36)/t26-,27+/m0/s1
InChIKey
SICNFJZFSNVQKZ-RRPNLBNLSA-N
Compound name
1,3-dioxan-5-yl N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[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

699.2496 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.25688 250.8
[M+Na]+ 722.23882 244.7
[M-H]- 698.24232 258.8
[M+NH4]+ 717.28342 244.6
[M+K]+ 738.21276 250.0
[M+H-H2O]+ 682.24686 244.3
[M+HCOO]- 744.24780 251.0
[M+CH3COO]- 758.26345 275.8
[M+Na-2H]- 720.22427 284.7
[M]+ 699.24905 258.0
[M]- 699.25015 258.0
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.