CID 480517

((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-[(1-methylvinyloxy)carbonylamino]butyl}amino)-2-hydroxy-1-benzylpropyl] carboxamide

Structural Information

Molecular Formula
C34H45N3O11S
SMILES
CC(=C)OC(=O)NCCC(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/C34H45N3O11S/c1-22(2)47-32(39)35-14-13-34(3,4)20-37(49(41,42)24-10-11-28-29(17-24)46-21-45-28)18-27(38)26(16-23-8-6-5-7-9-23)36-33(40)48-30-19-44-31-25(30)12-15-43-31/h5-11,17,25-27,30-31,38H,1,12-16,18-21H2,2-4H3,(H,35,39)(H,36,40)/t25-,26-,27+,30-,31+/m0/s1
InChIKey
AKOPRCVUJGEZLW-JIPUOCAHSA-N
Compound name
prop-1-en-2-yl 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

703.27747 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.28475 261.2
[M+Na]+ 726.26669 263.7
[M-H]- 702.27019 265.3
[M+NH4]+ 721.31129 265.3
[M+K]+ 742.24063 271.2
[M+H-H2O]+ 686.27473 249.8
[M+HCOO]- 748.27567 266.1
[M+CH3COO]- 762.29132 279.6
[M+Na-2H]- 724.25214 278.7
[M]+ 703.27692 287.9
[M]- 703.27802 287.9
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.