CID 6321049

Bdbm9174

Structural Information

Molecular Formula
C28H36N2O9S
SMILES
C1CCC(C1)ON(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)S(=O)(=O)C5=CC=C(C=C5)O
InChI
InChI=1S/C28H36N2O9S/c31-20-10-12-22(13-11-20)40(34,35)30(39-21-8-4-5-9-21)17-25(32)24(16-19-6-2-1-3-7-19)29-28(33)38-26-18-37-27-23(26)14-15-36-27/h1-3,6-7,10-13,21,23-27,31-32H,4-5,8-9,14-18H2,(H,29,33)/t23-,24-,25+,26-,27+/m0/s1
InChIKey
ITMAELNBSPGPRZ-UIPNDDLNSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[cyclopentyloxy-(4-hydroxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

576.2142 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.22148 224.6
[M+Na]+ 599.20342 221.0
[M-H]- 575.20692 236.6
[M+NH4]+ 594.24802 229.2
[M+K]+ 615.17736 224.4
[M+H-H2O]+ 559.21146 220.7
[M+HCOO]- 621.21240 233.0
[M+CH3COO]- 635.22805 249.3
[M+Na-2H]- 597.18887 221.4
[M]+ 576.21365 227.4
[M]- 576.21475 227.4
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