CID 480728

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

Structural Information

Molecular Formula
C32H44N4O11S
SMILES
CC(C)(CCCOC(=O)NN)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/C32H44N4O11S/c1-32(2,12-6-13-43-31(39)35-33)19-36(48(40,41)22-9-10-26-27(16-22)46-20-45-26)17-25(37)24(15-21-7-4-3-5-8-21)34-30(38)47-28-18-44-29-23(28)11-14-42-29/h3-5,7-10,16,23-25,28-29,37H,6,11-15,17-20,33H2,1-2H3,(H,34,38)(H,35,39)/t23-,24-,25+,28-,29+/m0/s1
InChIKey
CFVFTAZQUKBDIF-KTJDEMTHSA-N
Compound name
[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] N-aminocarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

692.2727 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.27998 264.1
[M+Na]+ 715.26192 266.3
[M-H]- 691.26542 266.9
[M+NH4]+ 710.30652 267.8
[M+K]+ 731.23586 276.1
[M+H-H2O]+ 675.26996 252.8
[M+HCOO]- 737.27090 268.6
[M+CH3COO]- 751.28655 279.1
[M+Na-2H]- 713.24737 282.1
[M]+ 692.27215 289.8
[M]- 692.27325 289.8
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.