CID 16077047

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

Structural Information

Molecular Formula
C30H39N5O7S
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=CN=C(N5)N
InChI
InChI=1S/C30H39N5O7S/c1-19(2)16-35(43(38,39)22-10-8-21(9-11-22)25-15-32-29(31)33-25)17-26(36)24(14-20-6-4-3-5-7-20)34-30(37)42-27-18-41-28-23(27)12-13-40-28/h3-11,15,19,23-24,26-28,36H,12-14,16-18H2,1-2H3,(H,34,37)(H3,31,32,33)/t23-,24-,26+,27-,28+/m0/s1
InChIKey
YFJNRXDUNPYMTO-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-1H-imidazol-5-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

0
Patents

613.257 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.26428 234.7
[M+Na]+ 636.24622 232.0
[M-H]- 612.24972 245.3
[M+NH4]+ 631.29082 235.3
[M+K]+ 652.22016 234.0
[M+H-H2O]+ 596.25426 229.0
[M+HCOO]- 658.25520 242.0
[M+CH3COO]- 672.27085 261.9
[M+Na-2H]- 634.23167 230.0
[M]+ 613.25645 237.3
[M]- 613.25755 237.3
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.