CID 16074047

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

Structural Information

Molecular Formula
C30H38N2O9S
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)OCCC5=O
InChI
InChI=1S/C30H38N2O9S/c1-19(2)16-32(42(36,37)21-8-9-27-23(15-21)25(33)11-13-38-27)17-26(34)24(14-20-6-4-3-5-7-20)31-30(35)41-28-18-40-29-22(28)10-12-39-29/h3-9,15,19,22,24,26,28-29,34H,10-14,16-18H2,1-2H3,(H,31,35)/t22-,24-,26+,28-,29+/m0/s1
InChIKey
GOPOCQOTZZLYTD-YJATXEDGSA-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-[2-methylpropyl-[(4-oxo-2,3-dihydrochromen-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

602.2298 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.23708 235.5
[M+Na]+ 625.21902 232.5
[M-H]- 601.22252 246.1
[M+NH4]+ 620.26362 237.6
[M+K]+ 641.19296 236.5
[M+H-H2O]+ 585.22706 230.8
[M+HCOO]- 647.22800 240.2
[M+CH3COO]- 661.24365 261.3
[M+Na-2H]- 623.20447 233.3
[M]+ 602.22925 240.4
[M]- 602.23035 240.4
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.