CID 481193

[(3s)-tetrahydrofuran-3-yl] n-[(2s)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonyl-amino]-2-hydroxy-propyl]-n-[2-(3,4-dihydroxyphenyl)ethyl]carbamate

Structural Information

Molecular Formula
C29H40N2O9S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)C[C@H](CN(CCC3=CC(=C(C=C3)O)O)C(=O)O[C@H]4CCOC4)O
InChI
InChI=1S/C29H40N2O9S/c1-38-24-7-9-26(10-8-24)41(36,37)31(17-22-4-2-3-5-22)19-23(32)18-30(29(35)40-25-13-15-39-20-25)14-12-21-6-11-27(33)28(34)16-21/h6-11,16,22-23,25,32-34H,2-5,12-15,17-20H2,1H3/t23-,25-/m0/s1
InChIKey
YHGDZIBXAWASKS-ZCYQVOJMSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S)-3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-N-[2-(3,4-dihydroxyphenyl)ethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.2454 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.25268 234.2
[M+Na]+ 615.23462 230.4
[M-H]- 591.23812 244.3
[M+NH4]+ 610.27922 236.7
[M+K]+ 631.20856 232.1
[M+H-H2O]+ 575.24266 226.8
[M+HCOO]- 637.24360 243.6
[M+CH3COO]- 651.25925 254.6
[M+Na-2H]- 613.22007 229.4
[M]+ 592.24485 238.1
[M]- 592.24595 238.1
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.