CID 480559

((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-(prop-2-ynyloxycarbonylamino)pentyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C35H45N3O11S
SMILES
CC(C)(CCCNC(=O)OCC#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/C35H45N3O11S/c1-4-16-45-33(40)36-15-8-14-35(2,3)22-38(50(42,43)25-11-12-29-30(19-25)48-23-47-29)20-28(39)27(18-24-9-6-5-7-10-24)37-34(41)49-31-21-46-32-26(31)13-17-44-32/h1,5-7,9-12,19,26-28,31-32,39H,8,13-18,20-23H2,2-3H3,(H,36,40)(H,37,41)/t26-,27-,28+,31-,32+/m0/s1
InChIKey
XFSJYXTYDJBTHC-OLNQLETPSA-N
Compound name
prop-2-ynyl 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

715.27747 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.28475 279.2
[M+Na]+ 738.26669 280.6
[M-H]- 714.27019 276.5
[M+NH4]+ 733.31129 280.7
[M+K]+ 754.24063 286.5
[M+H-H2O]+ 698.27473 267.1
[M+HCOO]- 760.27567 281.3
[M+CH3COO]- 774.29132 277.7
[M+Na-2H]- 736.25214 291.6
[M]+ 715.27692 299.0
[M]- 715.27802 299.0
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.