2,3-dinor-txb2 (C18H30O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H30O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,18-20,23H,2-4,7-9,12H2,1H3,(H,21,22)/b6-5-,11-10+/t13-,14-,15-,16+,18?/m0/s1

InChIKey

RJHNVFKNIJQTQF-LMIBIYGPSA-N

Compound name

(Z)-5-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic 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]+	343.211496	185.3
[M+Na]+	365.193438	186.9
[M-H]-	341.196944	182.2
[M+NH4]+	360.238043	194.6
[M+K]+	381.167378	183.6
[M+H-H2O]+	325.201480	178.9
[M+HCOO]-	387.202421	195.3
[M+CH3COO]-	401.218071	204.4
[M+Na-2H]-	363.178886	180.7
[M]+	342.20367142	183.7
[M]-	342.20476858	183.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.211496

185.3

[M+Na]+

365.193438

186.9

[M-H]-

341.196944

182.2

[M+NH4]+

360.238043

194.6

[M+K]+

381.167378

183.6

[M+H-H2O]+

325.201480

178.9

[M+HCOO]-

387.202421

195.3

[M+CH3COO]-

401.218071

204.4

[M+Na-2H]-

363.178886

180.7

[M]+

342.20367142

183.7

[M]-

342.20476858

183.7

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

2,3-dinor-txb2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe