54605-43-5 (C20H26O8)

Structural Information

Molecular Formula

SMILES

C[C@@]1([C@H]2[C@@H]([C@@]34C[C@@H](CC[C@H]3[C@@]2(C[C@@H]([C@@H]1O)O)C(=O)O)C(=C)C4)C(=O)O)C(=O)O

InChI

InChI=1S/C20H26O8/c1-8-5-19-6-9(8)3-4-11(19)20(17(27)28)7-10(21)14(22)18(2,16(25)26)13(20)12(19)15(23)24/h9-14,21-22H,1,3-7H2,2H3,(H,23,24)(H,25,26)(H,27,28)/t9-,10+,11-,12-,13-,14+,18+,19+,20-/m1/s1

InChIKey

FQTLNSKVFLETSS-QBCIWLIXSA-N

Compound name

(1R,2S,3S,4S,5R,6S,8R,9R,12R)-5,6-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylic 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]+	395.170056	189.4
[M+Na]+	417.151998	194.1
[M-H]-	393.155504	186.9
[M+NH4]+	412.196603	209.5
[M+K]+	433.125938	189.9
[M+H-H2O]+	377.160040	189.5
[M+HCOO]-	439.160981	191.5
[M+CH3COO]-	453.176631	214.5
[M+Na-2H]-	415.137446	186.9
[M]+	394.16223142	185.2
[M]-	394.16332858	185.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.170056

189.4

[M+Na]+

417.151998

194.1

[M-H]-

393.155504

186.9

[M+NH4]+

412.196603

209.5

[M+K]+

433.125938

189.9

[M+H-H2O]+

377.160040

189.5

[M+HCOO]-

439.160981

191.5

[M+CH3COO]-

453.176631

214.5

[M+Na-2H]-

415.137446

186.9

[M]+

394.16223142

185.2

[M]-

394.16332858

185.2

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

54605-43-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe