PubChemLite - Chebi:175962 (C20H26O8)

Structural Information

Molecular Formula

SMILES

CC1(C2C(C34CC(CCC3C2(CC(C1O)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)

InChIKey

FQTLNSKVFLETSS-UHFFFAOYSA-N

Compound name

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]+	395.17006	185.5
[M+Na]+	417.15200	187.0
[M+NH4]+	412.19660	192.9
[M+K]+	433.12594	185.2
[M-H]-	393.15550	180.1
[M+Na-2H]-	415.13745	181.7
[M]+	394.16223	183.7
[M]-	394.16333	183.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.17006

185.5

[M+Na]+

417.15200

187.0

[M+NH4]+

412.19660

192.9

[M+K]+

433.12594

185.2

[M-H]-

393.15550

180.1

[M+Na-2H]-

415.13745

181.7

[M]+

394.16223

183.7

[M]-

394.16333

183.7

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

Chebi:175962

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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