CID 480516

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

Structural Information

Molecular Formula
C34H43N3O11S
SMILES
CC(C)(CCNC(=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/C34H43N3O11S/c1-4-15-44-32(39)35-14-13-34(2,3)21-37(49(41,42)24-10-11-28-29(18-24)47-22-46-28)19-27(38)26(17-23-8-6-5-7-9-23)36-33(40)48-30-20-45-31-25(30)12-16-43-31/h1,5-11,18,25-27,30-31,38H,12-17,19-22H2,2-3H3,(H,35,39)(H,36,40)/t25-,26-,27+,30-,31+/m0/s1
InChIKey
BRCRQYMDNMMDCU-JIPUOCAHSA-N
Compound name
prop-2-ynyl 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

701.26184 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.26912 276.8
[M+Na]+ 724.25106 278.2
[M-H]- 700.25456 274.1
[M+NH4]+ 719.29566 278.3
[M+K]+ 740.22500 284.2
[M+H-H2O]+ 684.25910 264.8
[M+HCOO]- 746.26004 278.9
[M+CH3COO]- 760.27569 275.4
[M+Na-2H]- 722.23651 289.1
[M]+ 701.26129 296.5
[M]- 701.26239 296.5
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.