CID 480417

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

Structural Information

Molecular Formula
C28H36N2O9S
SMILES
CC(=O)CCN(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)OC
InChI
InChI=1S/C28H36N2O9S/c1-19(31)12-14-30(40(34,35)22-10-8-21(36-2)9-11-22)17-25(32)24(16-20-6-4-3-5-7-20)29-28(33)39-26-18-38-27-23(26)13-15-37-27/h3-11,23-27,32H,12-18H2,1-2H3,(H,29,33)/t23-,24-,25+,26-,27+/m0/s1
InChIKey
SAMNFGHXEBQYKZ-UIPNDDLNSA-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-[(4-methoxyphenyl)sulfonyl-(3-oxobutyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

576.2142 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.22148 233.0
[M+Na]+ 599.20342 230.6
[M-H]- 575.20692 243.0
[M+NH4]+ 594.24802 236.6
[M+K]+ 615.17736 233.6
[M+H-H2O]+ 559.21146 226.9
[M+HCOO]- 621.21240 242.4
[M+CH3COO]- 635.22805 254.5
[M+Na-2H]- 597.18887 230.4
[M]+ 576.21365 240.0
[M]- 576.21475 240.0
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

patents stripe