CID 16077015

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

Structural Information

Molecular Formula
C30H38N4O7S2
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=CC=C(C=C4)C5=CSC(=N5)N
InChI
InChI=1S/C30H38N4O7S2/c1-19(2)15-34(43(37,38)22-10-8-21(9-11-22)25-18-42-29(31)32-25)16-26(35)24(14-20-6-4-3-5-7-20)33-30(36)41-27-17-40-28-23(27)12-13-39-28/h3-11,18-19,23-24,26-28,35H,12-17H2,1-2H3,(H2,31,32)(H,33,36)/t23-,24-,26+,27-,28+/m0/s1
InChIKey
QWUFHTNYTSMRCE-YJKNTMTJSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-(2-amino-1,3-thiazol-4-yl)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

630.2182 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.22548 240.7
[M+Na]+ 653.20742 239.2
[M-H]- 629.21092 252.7
[M+NH4]+ 648.25202 243.3
[M+K]+ 669.18136 240.9
[M+H-H2O]+ 613.21546 236.9
[M+HCOO]- 675.21640 246.2
[M+CH3COO]- 689.23205 263.8
[M+Na-2H]- 651.19287 237.4
[M]+ 630.21765 245.9
[M]- 630.21875 245.9
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.