CID 480500

((3s)-oxolan-3-yloxy)-n-[(1s,2r)-3-((2h-benzo[d]1,3-dioxolan-5-ylsulfonyl){2,2-dimethyl-6-[(methylsulfonyl)amino]hexyl}amino)-2-hydroxy-1-benzylpropyl] carboxamide

Structural Information

Molecular Formula
C31H45N3O10S2
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=CC4=C(C=C3)OCO4
InChI
InChI=1S/C31H45N3O10S2/c1-31(2,14-7-8-15-32-45(3,37)38)21-34(46(39,40)25-11-12-28-29(18-25)43-22-42-28)19-27(35)26(17-23-9-5-4-6-10-23)33-30(36)44-24-13-16-41-20-24/h4-6,9-12,18,24,26-27,32,35H,7-8,13-17,19-22H2,1-3H3,(H,33,36)/t24-,26-,27+/m0/s1
InChIKey
YQGAILIMSWACMT-DOEKTCAHSA-N
Compound name
[(3S)-oxolan-3-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

683.25464 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.26192 251.4
[M+Na]+ 706.24386 246.4
[M-H]- 682.24736 260.0
[M+NH4]+ 701.28846 249.4
[M+K]+ 722.21780 250.3
[M+H-H2O]+ 666.25190 246.9
[M+HCOO]- 728.25284 254.2
[M+CH3COO]- 742.26849 271.7
[M+Na-2H]- 704.22931 257.0
[M]+ 683.25409 259.5
[M]- 683.25519 259.5
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.