CID 490099

Chembl357039

Structural Information

Molecular Formula
C35H40N2O7S
SMILES
C1COC[C@H]1OC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@@]3(CCN(C3=O)[C@@H]4CS(=O)(=O)CC5=CC=CC=C45)CC6=CC=CC=C6)O
InChI
InChI=1S/C35H40N2O7S/c38-32(30(19-25-9-3-1-4-10-25)36-34(40)44-28-15-18-43-22-28)21-35(20-26-11-5-2-6-12-26)16-17-37(33(35)39)31-24-45(41,42)23-27-13-7-8-14-29(27)31/h1-14,28,30-32,38H,15-24H2,(H,36,40)/t28-,30-,31+,32-,35+/m0/s1
InChIKey
VGWDLWQFWSQXST-WUGDDBISSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2S,3S)-4-[(3S)-3-benzyl-1-[(4S)-2,2-dioxo-3,4-dihydro-1H-isothiochromen-4-yl]-2-oxopyrrolidin-3-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.2556 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.26288 244.3
[M+Na]+ 655.24482 243.7
[M-H]- 631.24832 256.4
[M+NH4]+ 650.28942 248.7
[M+K]+ 671.21876 241.6
[M+H-H2O]+ 615.25286 235.6
[M+HCOO]- 677.25380 250.0
[M+CH3COO]- 691.26945 247.7
[M+Na-2H]- 653.23027 239.1
[M]+ 632.25505 243.8
[M]- 632.25615 243.8
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.