PubChemLite - Ns00117430 (C25H40O8)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)C(=O)OC1CC(C(=C2C1C(C(C(=C2)O)C)CCC(CC(CC(=O)O)O)O)O)C

InChI

InChI=1S/C25H40O8/c1-6-25(4,5)24(32)33-20-9-13(2)23(31)18-12-19(28)14(3)17(22(18)20)8-7-15(26)10-16(27)11-21(29)30/h12-17,20,22,26-28,31H,6-11H2,1-5H3,(H,29,30)

InChIKey

IOYVNFOBXVZCQG-UHFFFAOYSA-N

Compound name

7-[8-(2,2-dimethylbutanoyloxy)-3,5-dihydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic 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]+	469.27958	211.1
[M+Na]+	491.26152	211.7
[M-H]-	467.26502	207.1
[M+NH4]+	486.30612	217.1
[M+K]+	507.23546	210.2
[M+H-H2O]+	451.26956	205.9
[M+HCOO]-	513.27050	214.3
[M+CH3COO]-	527.28615	233.4
[M+Na-2H]-	489.24697	203.2
[M]+	468.27175	211.7
[M]-	468.27285	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.27958

211.1

[M+Na]+

491.26152

211.7

[M-H]-

467.26502

207.1

[M+NH4]+

486.30612

217.1

[M+K]+

507.23546

210.2

[M+H-H2O]+

451.26956

205.9

[M+HCOO]-

513.27050

214.3

[M+CH3COO]-

527.28615

233.4

[M+Na-2H]-

489.24697

203.2

[M]+

468.27175

211.7

[M]-

468.27285

211.7

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

Ns00117430

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe