CID 6321053

Bdbm9178

Structural Information

Molecular Formula
C29H39N3O8S
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=CC=CC(=C5)N
InChI
InChI=1S/C29H39N3O8S/c30-21-10-7-13-23(17-21)41(35,36)32(40-22-11-5-2-6-12-22)18-26(33)25(16-20-8-3-1-4-9-20)31-29(34)39-27-19-38-28-24(27)14-15-37-28/h1,3-4,7-10,13,17,22,24-28,33H,2,5-6,11-12,14-16,18-19,30H2,(H,31,34)/t24-,25-,26+,27-,28+/m0/s1
InChIKey
PGARSBKYUGXTLH-AJIIGFCHSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-cyclohexyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

589.2458 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.25308 226.8
[M+Na]+ 612.23502 221.9
[M-H]- 588.23852 238.1
[M+NH4]+ 607.27962 228.9
[M+K]+ 628.20896 224.5
[M+H-H2O]+ 572.24306 220.2
[M+HCOO]- 634.24400 234.2
[M+CH3COO]- 648.25965 257.7
[M+Na-2H]- 610.22047 224.8
[M]+ 589.24525 226.2
[M]- 589.24635 226.2
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