CID 5276456

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

Structural Information

Molecular Formula
C29H38N4O7S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)N=C(S5)NC
InChI
InChI=1S/C29H38N4O7S2/c1-18(2)15-33(42(36,37)20-9-10-22-26(14-20)41-28(30-3)31-22)16-24(34)23(13-19-7-5-4-6-8-19)32-29(35)40-25-17-39-27-21(25)11-12-38-27/h4-10,14,18,21,23-25,27,34H,11-13,15-17H2,1-3H3,(H,30,31)(H,32,35)/t21?,23-,24+,25?,27?/m0/s1
InChIKey
KWIBJGUCBSHWJI-YYGFKXQLSA-N
Compound name
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

618.2182 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.22548 238.5
[M+Na]+ 641.20742 238.1
[M-H]- 617.21092 248.8
[M+NH4]+ 636.25202 243.0
[M+K]+ 657.18136 240.2
[M+H-H2O]+ 601.21546 235.5
[M+HCOO]- 663.21640 244.4
[M+CH3COO]- 677.23205 262.7
[M+Na-2H]- 639.19287 237.9
[M]+ 618.21765 246.9
[M]- 618.21875 246.9
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.