CID 16074001

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-1-benzyl-2-hydroxy-3-[[3-(hydroxymethyl)-1,2-benzoxazol-5-yl]sulfonyl-isobutyl-amino]propyl]carbamate

Structural Information

Molecular Formula
C29H37N3O9S
SMILES
CC(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)ON=C5CO
InChI
InChI=1S/C29H37N3O9S/c1-18(2)14-32(42(36,37)20-8-9-26-22(13-20)24(16-33)31-41-26)15-25(34)23(12-19-6-4-3-5-7-19)30-29(35)40-27-17-39-28-21(27)10-11-38-28/h3-9,13,18,21,23,25,27-28,33-34H,10-12,14-17H2,1-2H3,(H,30,35)/t21-,23-,25+,27-,28+/m0/s1
InChIKey
MVCGWJROOSULJZ-IWFMCKTASA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[3-(hydroxymethyl)-1,2-benzoxazol-5-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

603.22504 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.23232 235.1
[M+Na]+ 626.21426 234.3
[M-H]- 602.21776 245.8
[M+NH4]+ 621.25886 237.8
[M+K]+ 642.18820 238.6
[M+H-H2O]+ 586.22230 231.9
[M+HCOO]- 648.22324 242.6
[M+CH3COO]- 662.23889 257.9
[M+Na-2H]- 624.19971 232.9
[M]+ 603.22449 244.2
[M]- 603.22559 244.2
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.