CID 6321057

Bdbm9182

Structural Information

Molecular Formula
C31H40N2O10S
SMILES
C1CCC(CC1)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=CC6=C(C=C5)OCCO6
InChI
InChI=1S/C31H40N2O10S/c34-26(25(17-21-7-3-1-4-8-21)32-31(35)42-29-20-41-30-24(29)13-14-40-30)19-33(43-22-9-5-2-6-10-22)44(36,37)23-11-12-27-28(18-23)39-16-15-38-27/h1,3-4,7-8,11-12,18,22,24-26,29-30,34H,2,5-6,9-10,13-17,19-20H2,(H,32,35)/t24-,25-,26+,29-,30+/m0/s1
InChIKey
CZMAOEAHNYOMPV-UGSBDYSCSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[cyclohexyloxy(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

632.24036 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.24764 229.2
[M+Na]+ 655.22958 223.7
[M-H]- 631.23308 241.9
[M+NH4]+ 650.27418 228.0
[M+K]+ 671.20352 229.7
[M+H-H2O]+ 615.23762 224.6
[M+HCOO]- 677.23856 231.3
[M+CH3COO]- 691.25421 263.0
[M+Na-2H]- 653.21503 228.8
[M]+ 632.23981 230.7
[M]- 632.24091 230.7
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