PubChemLite - Demethoxydeacetoxypseudolaric acid b (C20H24O7)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\[C@@]1([C@@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)O)O)C(=O)O1)C)/C(=O)O

InChI

InChI=1S/C20H24O7/c1-12(15(21)22)4-3-8-18(2)14-7-10-19(17(25)27-18)9-5-13(16(23)24)6-11-20(14,19)26/h3-5,8,14,26H,6-7,9-11H2,1-2H3,(H,21,22)(H,23,24)/b8-3+,12-4+/t14-,18+,19+,20-/m0/s1

InChIKey

QPFFEVMIQIJTGZ-XYWPTNBISA-N

Compound name

(1R,7S,8R,9R)-9-[(1E,3E)-4-carboxypenta-1,3-dienyl]-7-hydroxy-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-ene-4-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]+	377.15948	183.3
[M+Na]+	399.14142	186.7
[M-H]-	375.14492	185.7
[M+NH4]+	394.18602	199.5
[M+K]+	415.11536	186.6
[M+H-H2O]+	359.14946	180.3
[M+HCOO]-	421.15040	191.3
[M+CH3COO]-	435.16605	210.7
[M+Na-2H]-	397.12687	183.3
[M]+	376.15165	178.7
[M]-	376.15275	178.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.15948

183.3

[M+Na]+

399.14142

186.7

[M-H]-

375.14492

185.7

[M+NH4]+

394.18602

199.5

[M+K]+

415.11536

186.6

[M+H-H2O]+

359.14946

180.3

[M+HCOO]-

421.15040

191.3

[M+CH3COO]-

435.16605

210.7

[M+Na-2H]-

397.12687

183.3

[M]+

376.15165

178.7

[M]-

376.15275

178.7

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

Demethoxydeacetoxypseudolaric acid b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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