PubChemLite - (-)-dca-cl(1-) (C20H18O7)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC2=C1O[C@H]([C@@H]2C=O)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)O

InChI

InChI=1S/C20H18O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-10,14,19,22H,1-2H3,(H,23,24)/b6-3+/t14-,19+/m1/s1

InChIKey

WJCNWNKOLJMKJE-WARYXCEBSA-N

Compound name

(E)-3-[(2R,3R)-3-formyl-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	371.11254	183.1
[M+Na]+	393.09448	191.4
[M-H]-	369.09798	189.6
[M+NH4]+	388.13908	195.7
[M+K]+	409.06842	188.8
[M+H-H2O]+	353.10252	176.4
[M+HCOO]-	415.10346	201.3
[M+CH3COO]-	429.11911	213.7
[M+Na-2H]-	391.07993	182.8
[M]+	370.10471	189.0
[M]-	370.10581	189.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.11254

183.1

[M+Na]+

393.09448

191.4

[M-H]-

369.09798

189.6

[M+NH4]+

388.13908

195.7

[M+K]+

409.06842

188.8

[M+H-H2O]+

353.10252

176.4

[M+HCOO]-

415.10346

201.3

[M+CH3COO]-

429.11911

213.7

[M+Na-2H]-

391.07993

182.8

[M]+

370.10471

189.0

[M]-

370.10581

189.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(-)-dca-cl(1-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe