PubChemLite - Ns00116992 (C25H40O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H40O7/c1-6-24(3,4)23(30)32-20-14-25(5,31)13-16-8-7-15(2)19(22(16)20)10-9-17(26)11-18(27)12-21(28)29/h7-8,13,15,17-20,22,26-27,31H,6,9-12,14H2,1-5H3,(H,28,29)

InChIKey

SPKYOIMYNFJTPO-UHFFFAOYSA-N

Compound name

7-[8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2,6-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-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]+	453.28468	209.3
[M+Na]+	475.26662	209.9
[M-H]-	451.27012	206.1
[M+NH4]+	470.31122	218.3
[M+K]+	491.24056	208.2
[M+H-H2O]+	435.27466	204.7
[M+HCOO]-	497.27560	213.8
[M+CH3COO]-	511.29125	229.5
[M+Na-2H]-	473.25207	204.2
[M]+	452.27685	209.9
[M]-	452.27795	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.28468

209.3

[M+Na]+

475.26662

209.9

[M-H]-

451.27012

206.1

[M+NH4]+

470.31122

218.3

[M+K]+

491.24056

208.2

[M+H-H2O]+

435.27466

204.7

[M+HCOO]-

497.27560

213.8

[M+CH3COO]-

511.29125

229.5

[M+Na-2H]-

473.25207

204.2

[M]+

452.27685

209.9

[M]-

452.27795

209.9

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

Ns00116992

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe