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]+	377.159476	183.3
[M+Na]+	399.141418	186.7
[M-H]-	375.144924	185.7
[M+NH4]+	394.186023	199.5
[M+K]+	415.115358	186.6
[M+H-H2O]+	359.149460	180.3
[M+HCOO]-	421.150401	191.3
[M+CH3COO]-	435.166051	210.7
[M+Na-2H]-	397.126866	183.3
[M]+	376.15165142	178.7
[M]-	376.15274858	178.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.159476

183.3

[M+Na]+

399.141418

186.7

[M-H]-

375.144924

185.7

[M+NH4]+

394.186023

199.5

[M+K]+

415.115358

186.6

[M+H-H2O]+

359.149460

180.3

[M+HCOO]-

421.150401

191.3

[M+CH3COO]-

435.166051

210.7

[M+Na-2H]-

397.126866

183.3

[M]+

376.15165142

178.7

[M]-

376.15274858

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

Patent stripe