PubChemLite - Chembl4786154 (C20H30O10)

Structural Information

Molecular Formula

SMILES

C[C@H](CC(=O)O)[C@H](C/C=C/C=C(\C)/C=C/C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

InChI

InChI=1S/C20H30O10/c1-11(7-8-15(22)23)5-3-4-6-13(12(2)9-16(24)25)29-20-19(28)18(27)17(26)14(10-21)30-20/h3-5,7-8,12-14,17-21,26-28H,6,9-10H2,1-2H3,(H,22,23)(H,24,25)/b4-3+,8-7+,11-5+/t12-,13+,14-,17-,18+,19-,20-/m1/s1

InChIKey

ZTPPKAUYDONSLR-AYWFJNOKSA-N

Compound name

(2E,4E,6E,9S,10R)-4,10-dimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,4,6-trienedioic 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]+	431.19118	198.6
[M+Na]+	453.17312	198.3
[M-H]-	429.17662	192.8
[M+NH4]+	448.21772	196.9
[M+K]+	469.14706	197.1
[M+H-H2O]+	413.18116	192.3
[M+HCOO]-	475.18210	204.4
[M+CH3COO]-	489.19775	218.7
[M+Na-2H]-	451.15857	189.1
[M]+	430.18335	197.0
[M]-	430.18445	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.19118

198.6

[M+Na]+

453.17312

198.3

[M-H]-

429.17662

192.8

[M+NH4]+

448.21772

196.9

[M+K]+

469.14706

197.1

[M+H-H2O]+

413.18116

192.3

[M+HCOO]-

475.18210

204.4

[M+CH3COO]-

489.19775

218.7

[M+Na-2H]-

451.15857

189.1

[M]+

430.18335

197.0

[M]-

430.18445

197.0

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

Chembl4786154

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe