CID 480530

((2r)-4,6-dioxabicyclo[3.3.0]oct-2-yloxy)-n-[(1s,2r)-3-((2h-benzo[3,4-d]1,3-dioxolan-5-ylsulfonyl) {4-[(4-methoxyphenoxy)carbonylamino]-2,2-dimethylbutyl}amino)-2-hydroxy-1-benzylpropyl] carboxamide

Structural Information

Molecular Formula
C38H47N3O12S
SMILES
CC(C)(CCNC(=O)OC1=CC=C(C=C1)OC)CN(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)S(=O)(=O)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C38H47N3O12S/c1-38(2,16-17-39-36(43)52-27-11-9-26(47-3)10-12-27)23-41(54(45,46)28-13-14-32-33(20-28)51-24-50-32)21-31(42)30(19-25-7-5-4-6-8-25)40-37(44)53-34-22-49-35-29(34)15-18-48-35/h4-14,20,29-31,34-35,42H,15-19,21-24H2,1-3H3,(H,39,43)(H,40,44)/t29-,30-,31+,34-,35+/m0/s1
InChIKey
VOTXSGAHMTUIKF-DDRLJDNISA-N
Compound name
(4-methoxyphenyl) N-[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-3,3-dimethylbutyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

769.288 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.29528 275.8
[M+Na]+ 792.27722 279.8
[M-H]- 768.28072 280.3
[M+NH4]+ 787.32182 280.3
[M+K]+ 808.25116 286.2
[M+H-H2O]+ 752.28526 263.7
[M+HCOO]- 814.28620 280.9
[M+CH3COO]- 828.30185 283.6
[M+Na-2H]- 790.26267 292.7
[M]+ 769.28745 304.2
[M]- 769.28855 304.2
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.