CID 480582

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

Structural Information

Molecular Formula
C39H47N3O12S
SMILES
CC(C)(CCCNC(=O)C1=CC2=C(C=C1)OCO2)CN(C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)S(=O)(=O)C6=CC7=C(C=C6)OCO7
InChI
InChI=1S/C39H47N3O12S/c1-39(2,14-6-15-40-36(44)26-9-11-31-33(18-26)52-23-50-31)22-42(55(46,47)27-10-12-32-34(19-27)53-24-51-32)20-30(43)29(17-25-7-4-3-5-8-25)41-38(45)54-35-21-49-37-28(35)13-16-48-37/h3-5,7-12,18-19,28-30,35,37,43H,6,13-17,20-24H2,1-2H3,(H,40,44)(H,41,45)/t28-,29-,30+,35-,37+/m0/s1
InChIKey
SHTWAMYBQIMHPI-RRZGVFDJSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[5-(1,3-benzodioxole-5-carbonylamino)-2,2-dimethylpentyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

781.288 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 782.29528 276.4
[M+Na]+ 804.27722 278.7
[M-H]- 780.28072 281.5
[M+NH4]+ 799.32182 281.1
[M+K]+ 820.25116 292.4
[M+H-H2O]+ 764.28526 268.8
[M+HCOO]- 826.28620 281.5
[M+CH3COO]- 840.30185 284.1
[M+Na-2H]- 802.26267 291.4
[M]+ 781.28745 303.8
[M]- 781.28855 303.8
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.