PubChemLite - Scoparic acid b (C25H32O5)

Structural Information

Molecular Formula

SMILES

CC(=O)CCC1C(=C)C[C@H]([C@@H]2[C@@]1(CCC[C@@]2(C)C(=O)O)C)OC(=O)C3=CC=CC=C3

InChI

InChI=1S/C25H32O5/c1-16-15-20(30-22(27)18-9-6-5-7-10-18)21-24(3,19(16)12-11-17(2)26)13-8-14-25(21,4)23(28)29/h5-7,9-10,19-21H,1,8,11-15H2,2-4H3,(H,28,29)/t19?,20-,21-,24-,25-/m1/s1

InChIKey

AHUXFULECQULHT-RVHSXHLLSA-N

Compound name

(1R,4aR,8R,8aR)-8-benzoyloxy-1,4a-dimethyl-6-methylidene-5-(3-oxobutyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic 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]+	413.23226	198.6
[M+Na]+	435.21420	201.7
[M-H]-	411.21770	202.8
[M+NH4]+	430.25880	212.7
[M+K]+	451.18814	198.3
[M+H-H2O]+	395.22224	191.8
[M+HCOO]-	457.22318	208.6
[M+CH3COO]-	471.23883	225.3
[M+Na-2H]-	433.19965	195.5
[M]+	412.22443	196.1
[M]-	412.22553	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.23226

198.6

[M+Na]+

435.21420

201.7

[M-H]-

411.21770

202.8

[M+NH4]+

430.25880

212.7

[M+K]+

451.18814

198.3

[M+H-H2O]+

395.22224

191.8

[M+HCOO]-

457.22318

208.6

[M+CH3COO]-

471.23883

225.3

[M+Na-2H]-

433.19965

195.5

[M]+

412.22443

196.1

[M]-

412.22553

196.1

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

Scoparic acid b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe