CID 171354173

Chembl5281384

Structural Information

Molecular Formula
C31H41NO8S
SMILES
C[C@@H]1C[C@H]([C@H](C2=CC(=C(C(=C12)OC)OC)C(=O)OC)[C@@H](C)CCC=C(C)C)OC(=O)NS(=O)(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C31H41NO8S/c1-18(2)10-9-11-20(4)26-23-17-24(30(33)39-8)28(37-6)29(38-7)27(23)21(5)16-25(26)40-31(34)32-41(35,36)22-14-12-19(3)13-15-22/h10,12-15,17,20-21,25-26H,9,11,16H2,1-8H3,(H,32,34)/t20-,21+,25+,26-/m0/s1
InChIKey
GVJFNKNYGLKXOJ-MZFMZNHHSA-N
Compound name
methyl (5R,7R,8S)-3,4-dimethoxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-7-[(4-methylphenyl)sulfonylcarbamoyloxy]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

587.2553 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.26258 237.9
[M+Na]+ 610.24452 239.4
[M-H]- 586.24802 243.3
[M+NH4]+ 605.28912 241.9
[M+K]+ 626.21846 237.9
[M+H-H2O]+ 570.25256 228.9
[M+HCOO]- 632.25350 245.5
[M+CH3COO]- 646.26915 262.6
[M+Na-2H]- 608.22997 232.2
[M]+ 587.25475 247.6
[M]- 587.25585 247.6
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.