CID 492237

Diethyl (1r,2s)-1-(3,4-dimethoxyphenyl)-6,7,8-trimethoxy-1,2-dihydronaphthalene-2,3-dicarboxylate

Structural Information

Molecular Formula
C27H32O9
SMILES
CCOC(=O)[C@H]1[C@@H](C2=C(C(=C(C=C2C=C1C(=O)OCC)OC)OC)OC)C3=CC(=C(C=C3)OC)OC
InChI
InChI=1S/C27H32O9/c1-8-35-26(28)17-12-16-14-20(32-5)24(33-6)25(34-7)22(16)21(23(17)27(29)36-9-2)15-10-11-18(30-3)19(13-15)31-4/h10-14,21,23H,8-9H2,1-7H3/t21-,23-/m1/s1
InChIKey
XJPGGLLKBYRPGT-FYYLOGMGSA-N
Compound name
diethyl (1R,2S)-1-(3,4-dimethoxyphenyl)-6,7,8-trimethoxy-1,2-dihydronaphthalene-2,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.20462 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.21190 217.2
[M+Na]+ 523.19384 223.4
[M-H]- 499.19734 224.6
[M+NH4]+ 518.23844 225.2
[M+K]+ 539.16778 223.8
[M+H-H2O]+ 483.20188 207.0
[M+HCOO]- 545.20282 234.7
[M+CH3COO]- 559.21847 246.5
[M+Na-2H]- 521.17929 213.8
[M]+ 500.20407 231.0
[M]- 500.20517 231.0
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.