CID 480560

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

Structural Information

Molecular Formula
C35H47N3O11S
SMILES
CC(=C)OC(=O)NCCCC(C)(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/c1-23(2)48-33(40)36-15-8-14-35(3,4)21-38(50(42,43)25-11-12-29-30(18-25)47-22-46-29)19-28(39)27(17-24-9-6-5-7-10-24)37-34(41)49-31-20-45-32-26(31)13-16-44-32/h5-7,9-12,18,26-28,31-32,39H,1,8,13-17,19-22H2,2-4H3,(H,36,40)(H,37,41)/t26-,27-,28+,31-,32+/m0/s1
InChIKey
FWJIHUYXMNKTCY-OLNQLETPSA-N
Compound name
prop-1-en-2-yl N-[5-[[(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]-4,4-dimethylpentyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

717.29315 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.30043 263.9
[M+Na]+ 740.28237 266.4
[M-H]- 716.28587 268.0
[M+NH4]+ 735.32697 267.9
[M+K]+ 756.25631 273.8
[M+H-H2O]+ 700.29041 252.4
[M+HCOO]- 762.29135 268.7
[M+CH3COO]- 776.30700 282.1
[M+Na-2H]- 738.26782 281.5
[M]+ 717.29260 290.6
[M]- 717.29370 290.6
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.