PubChemLite - Scoparic acid c (C26H32O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC[C@@]([C@@H]1[C@@H](CC(=C)C2CCC(=C)C=O)OC(=O)C3=CC=CC=C3)(C)C(=O)O

InChI

InChI=1S/C26H32O5/c1-17(16-27)11-12-20-18(2)15-21(31-23(28)19-9-6-5-7-10-19)22-25(20,3)13-8-14-26(22,4)24(29)30/h5-7,9-10,16,20-22H,1-2,8,11-15H2,3-4H3,(H,29,30)/t20?,21-,22-,25-,26-/m1/s1

InChIKey

NTDJBAOUNYDJKY-NGUJMDQRSA-N

Compound name

(1R,4aR,8R,8aR)-8-benzoyloxy-5-(3-formylbut-3-enyl)-1,4a-dimethyl-6-methylidene-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]+	425.23226	201.4
[M+Na]+	447.21420	204.4
[M-H]-	423.21770	205.4
[M+NH4]+	442.25880	214.9
[M+K]+	463.18814	200.1
[M+H-H2O]+	407.22224	194.4
[M+HCOO]-	469.22318	211.3
[M+CH3COO]-	483.23883	227.6
[M+Na-2H]-	445.19965	197.9
[M]+	424.22443	198.5
[M]-	424.22553	198.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.23226

201.4

[M+Na]+

447.21420

204.4

[M-H]-

423.21770

205.4

[M+NH4]+

442.25880

214.9

[M+K]+

463.18814

200.1

[M+H-H2O]+

407.22224

194.4

[M+HCOO]-

469.22318

211.3

[M+CH3COO]-

483.23883

227.6

[M+Na-2H]-

445.19965

197.9

[M]+

424.22443

198.5

[M]-

424.22553

198.5

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

Scoparic acid c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe