CID 480745

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

Structural Information

Molecular Formula
C34H47N3O12S
SMILES
CC(C)(CCCOC(=O)N(C)OC)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/C34H47N3O12S/c1-34(2,14-8-15-45-33(40)36(3)43-4)21-37(50(41,42)24-11-12-28-29(18-24)48-22-47-28)19-27(38)26(17-23-9-6-5-7-10-23)35-32(39)49-30-20-46-31-25(30)13-16-44-31/h5-7,9-12,18,25-27,30-31,38H,8,13-17,19-22H2,1-4H3,(H,35,39)/t25-,26-,27+,30-,31+/m0/s1
InChIKey
PNUANDIAIZYSRG-JIPUOCAHSA-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-methoxy-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

721.288 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.29528 264.4
[M+Na]+ 744.27722 266.9
[M-H]- 720.28072 268.6
[M+NH4]+ 739.32182 268.4
[M+K]+ 760.25116 273.7
[M+H-H2O]+ 704.28526 253.2
[M+HCOO]- 766.28620 269.2
[M+CH3COO]- 780.30185 283.6
[M+Na-2H]- 742.26267 281.8
[M]+ 721.28745 290.3
[M]- 721.28855 290.3
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.