PubChemLite - 11-dehydro-2,3-dinor-txb2 (C18H28O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H28O6/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/h5-6,10-11,13-16,19-20H,2-4,7-9,12H2,1H3,(H,21,22)/b6-5-,11-10+/t13-,14-,15-,16+/m0/s1

InChIKey

PJAAKFHMQLYVGV-YCEKRRLLSA-N

Compound name

(Z)-5-[(2R,3S,4S)-4-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxooxan-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]+	341.19588	183.0
[M+Na]+	363.17782	185.4
[M-H]-	339.18132	181.5
[M+NH4]+	358.22242	193.1
[M+K]+	379.15176	182.3
[M+H-H2O]+	323.18586	176.6
[M+HCOO]-	385.18680	194.8
[M+CH3COO]-	399.20245	205.9
[M+Na-2H]-	361.16327	179.1
[M]+	340.18805	182.6
[M]-	340.18915	182.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.19588

183.0

[M+Na]+

363.17782

185.4

[M-H]-

339.18132

181.5

[M+NH4]+

358.22242

193.1

[M+K]+

379.15176

182.3

[M+H-H2O]+

323.18586

176.6

[M+HCOO]-

385.18680

194.8

[M+CH3COO]-

399.20245

205.9

[M+Na-2H]-

361.16327

179.1

[M]+

340.18805

182.6

[M]-

340.18915

182.6

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

11-dehydro-2,3-dinor-txb2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe