CID 481189

[(4s)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(2s)-3-[(3-aminophenyl)sulfonyl-(cyclopentylmethyl)amino]-2-hydroxy-propyl]-n-phenethyl-carbamate

Structural Information

Molecular Formula
C30H41N3O7S
SMILES
C1CCC(C1)CN(C[C@H](CN(CCC2=CC=CC=C2)C(=O)O[C@@H]3COC4C3CCO4)O)S(=O)(=O)C5=CC=CC(=C5)N
InChI
InChI=1S/C30H41N3O7S/c31-24-11-6-12-26(17-24)41(36,37)33(18-23-9-4-5-10-23)20-25(34)19-32(15-13-22-7-2-1-3-8-22)30(35)40-28-21-39-29-27(28)14-16-38-29/h1-3,6-8,11-12,17,23,25,27-29,34H,4-5,9-10,13-16,18-21,31H2/t25-,27?,28+,29?/m0/s1
InChIKey
GGOASQCZAOJUQL-XREHGJKASA-N
Compound name
[(4S)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S)-3-[(3-aminophenyl)sulfonyl-(cyclopentylmethyl)amino]-2-hydroxypropyl]-N-(2-phenylethyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

587.26654 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.27382 233.3
[M+Na]+ 610.25576 229.7
[M-H]- 586.25926 247.0
[M+NH4]+ 605.30036 238.5
[M+K]+ 626.22970 232.2
[M+H-H2O]+ 570.26380 228.2
[M+HCOO]- 632.26474 244.0
[M+CH3COO]- 646.28039 258.9
[M+Na-2H]- 608.24121 228.7
[M]+ 587.26599 235.8
[M]- 587.26709 235.8
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

No patent data available for this compound.