CID 457409

Grl-98065

Structural Information

Molecular Formula
C28H36N2O9S
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)OCO5
InChI
InChI=1S/C28H36N2O9S/c1-18(2)14-30(40(33,34)20-8-9-24-25(13-20)38-17-37-24)15-23(31)22(12-19-6-4-3-5-7-19)29-28(32)39-26-16-36-27-21(26)10-11-35-27/h3-9,13,18,21-23,26-27,31H,10-12,14-17H2,1-2H3,(H,29,32)/t21-,22-,23+,26-,27+/m0/s1
InChIKey
HNEIRZJZTYYDES-VPZBFSRCSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

48
Patents

576.2142 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.22148 230.5
[M+Na]+ 599.20342 228.7
[M-H]- 575.20692 243.0
[M+NH4]+ 594.24802 234.7
[M+K]+ 615.17736 234.4
[M+H-H2O]+ 559.21146 228.8
[M+HCOO]- 621.21240 237.4
[M+CH3COO]- 635.22805 254.5
[M+Na-2H]- 597.18887 228.3
[M]+ 576.21365 238.0
[M]- 576.21475 238.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe