Schembl20604706 (C20H28O6)

Structural Information

Molecular Formula

SMILES

C[C@]1([C@H](CC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)CO)O)C(=O)O

InChI

InChI=1S/C20H28O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h11-15,21-22H,1,3-9H2,2H3,(H,23,24)(H,25,26)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1

InChIKey

UAKKWAVFAPTAOA-SQLMURCQSA-N

Compound name

(1R,2S,3S,4S,5S,8R,9R,12R)-5-hydroxy-8-(hydroxymethyl)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic 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]+	365.195876	187.2
[M+Na]+	387.177818	192.2
[M-H]-	363.181324	185.9
[M+NH4]+	382.222423	209.3
[M+K]+	403.151758	186.6
[M+H-H2O]+	347.185860	185.8
[M+HCOO]-	409.186801	191.5
[M+CH3COO]-	423.202451	209.6
[M+Na-2H]-	385.163266	185.2
[M]+	364.18805142	182.3
[M]-	364.18914858	182.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.195876

187.2

[M+Na]+

387.177818

192.2

[M-H]-

363.181324

185.9

[M+NH4]+

382.222423

209.3

[M+K]+

403.151758

186.6

[M+H-H2O]+

347.185860

185.8

[M+HCOO]-

409.186801

191.5

[M+CH3COO]-

423.202451

209.6

[M+Na-2H]-

385.163266

185.2

[M]+

364.18805142

182.3

[M]-

364.18914858

182.3

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

Schembl20604706

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe