CID 3010635

(3s,4r)-4-[2-(9-ethylcarbazol-3-yl)-1,3-dithian-2-yl]-3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]tetrahydrofuran-2-one

Structural Information

Molecular Formula
C32H35NO6S2
SMILES
CCN1C2=C(C=C(C=C2)C3(SCCCS3)[C@H]4COC(=O)[C@@H]4C(C5=CC(=C(C(=C5)OC)OC)OC)O)C6=CC=CC=C61
InChI
InChI=1S/C32H35NO6S2/c1-5-33-24-10-7-6-9-21(24)22-17-20(11-12-25(22)33)32(40-13-8-14-41-32)23-18-39-31(35)28(23)29(34)19-15-26(36-2)30(38-4)27(16-19)37-3/h6-7,9-12,15-17,23,28-29,34H,5,8,13-14,18H2,1-4H3/t23-,28-,29?/m0/s1
InChIKey
YMBFONBODVSDJU-CLVITIIGSA-N
Compound name
(3S,4R)-4-[2-(9-ethylcarbazol-3-yl)-1,3-dithian-2-yl]-3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

593.19055 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.19783 236.5
[M+Na]+ 616.17977 242.6
[M-H]- 592.18327 248.1
[M+NH4]+ 611.22437 244.5
[M+K]+ 632.15371 239.2
[M+H-H2O]+ 576.18781 230.5
[M+HCOO]- 638.18875 240.3
[M+CH3COO]- 652.20440 242.7
[M+Na-2H]- 614.16522 232.0
[M]+ 593.19000 244.4
[M]- 593.19110 244.4
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

No patent data available for this compound.