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]+	469.279576	211.1
[M+Na]+	491.261518	211.7
[M-H]-	467.265024	207.1
[M+NH4]+	486.306123	217.1
[M+K]+	507.235458	210.2
[M+H-H2O]+	451.269560	205.9
[M+HCOO]-	513.270501	214.3
[M+CH3COO]-	527.286151	233.4
[M+Na-2H]-	489.246966	203.2
[M]+	468.27175142	211.7
[M]-	468.27284858	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.279576

211.1

[M+Na]+

491.261518

211.7

[M-H]-

467.265024

207.1

[M+NH4]+

486.306123

217.1

[M+K]+

507.235458

210.2

[M+H-H2O]+

451.269560

205.9

[M+HCOO]-

513.270501

214.3

[M+CH3COO]-

527.286151

233.4

[M+Na-2H]-

489.246966

203.2

[M]+

468.27175142

211.7

[M]-

468.27284858

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