CID 480658

Methyl n-[2-[[4-[[(2r,3s)-3-[[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenyl-butyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-3,3-dimethyl-butyl]amino]-2-oxo-ethyl]carbamate

Structural Information

Molecular Formula
C34H46N4O12S
SMILES
CC(C)(CCNC(=O)CNC(=O)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/C34H46N4O12S/c1-34(2,12-13-35-30(40)17-36-32(41)45-3)20-38(51(43,44)23-9-10-27-28(16-23)49-21-48-27)18-26(39)25(15-22-7-5-4-6-8-22)37-33(42)50-29-19-47-31-24(29)11-14-46-31/h4-10,16,24-26,29,31,39H,11-15,17-21H2,1-3H3,(H,35,40)(H,36,41)(H,37,42)/t24-,25-,26+,29-,31+/m0/s1
InChIKey
BAVQJFNPFNKHIJ-DJTBQIKZSA-N
Compound name
methyl N-[2-[[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]amino]-2-oxoethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

734.28326 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.29054 268.1
[M+Na]+ 757.27248 269.8
[M-H]- 733.27598 271.9
[M+NH4]+ 752.31708 271.9
[M+K]+ 773.24642 278.7
[M+H-H2O]+ 717.28052 256.5
[M+HCOO]- 779.28146 272.6
[M+CH3COO]- 793.29711 286.6
[M+Na-2H]- 755.25793 287.1
[M]+ 734.28271 295.2
[M]- 734.28381 295.2
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.