CID 480518

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

Structural Information

Molecular Formula
C35H47N3O11S
SMILES
CC(C)(CCNC(=O)OCCC=C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C35H47N3O11S/c1-4-5-16-45-33(40)36-15-14-35(2,3)22-38(50(42,43)25-11-12-29-30(19-25)48-23-47-29)20-28(39)27(18-24-9-7-6-8-10-24)37-34(41)49-31-21-46-32-26(31)13-17-44-32/h4,6-12,19,26-28,31-32,39H,1,5,13-18,20-23H2,2-3H3,(H,36,40)(H,37,41)/t26-,27-,28+,31-,32+/m0/s1
InChIKey
HRPGEANJPIRMOM-OLNQLETPSA-N
Compound name
but-3-enyl 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

717.29315 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.30043 265.2
[M+Na]+ 740.28237 267.8
[M-H]- 716.28587 268.5
[M+NH4]+ 735.32697 268.9
[M+K]+ 756.25631 275.4
[M+H-H2O]+ 700.29041 253.8
[M+HCOO]- 762.29135 269.8
[M+CH3COO]- 776.30700 281.3
[M+Na-2H]- 738.26782 281.8
[M]+ 717.29260 289.6
[M]- 717.29370 289.6
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.