CID 16073991

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

Structural Information

Molecular Formula
C29H38N4O8S
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=C5CN
InChI
InChI=1S/C29H38N4O8S/c1-18(2)15-33(42(36,37)20-8-9-26-22(13-20)24(14-30)32-41-26)16-25(34)23(12-19-6-4-3-5-7-19)31-29(35)40-27-17-39-28-21(27)10-11-38-28/h3-9,13,18,21,23,25,27-28,34H,10-12,14-17,30H2,1-2H3,(H,31,35)/t21-,23-,25+,27-,28+/m0/s1
InChIKey
HGSVQSBGSAJYNT-IWFMCKTASA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[3-(aminomethyl)-1,2-benzoxazol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.241 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.24828 236.5
[M+Na]+ 625.23022 235.5
[M-H]- 601.23372 247.8
[M+NH4]+ 620.27482 239.4
[M+K]+ 641.20416 239.5
[M+H-H2O]+ 585.23826 232.5
[M+HCOO]- 647.23920 245.5
[M+CH3COO]- 661.25485 262.5
[M+Na-2H]- 623.21567 234.2
[M]+ 602.24045 244.3
[M]- 602.24155 244.3
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.