PubChemLite - 11-dehydro-txb3 (C20H30O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H30O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,23,24)/b6-3-,7-4-,13-12+/t15-,16-,17-,18+/m0/s1

InChIKey

OAHMLWQISGEXBB-XMEKLSCHSA-N

Compound name

(Z)-7-[(2R,3S,4S)-4-hydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-6-oxooxan-3-yl]hept-5-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]+	367.21150	190.6
[M+Na]+	389.19344	192.5
[M-H]-	365.19694	188.7
[M+NH4]+	384.23804	199.5
[M+K]+	405.16738	188.3
[M+H-H2O]+	349.20148	183.9
[M+HCOO]-	411.20242	201.9
[M+CH3COO]-	425.21807	210.5
[M+Na-2H]-	387.17889	185.6
[M]+	366.20367	190.1
[M]-	366.20477	190.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.21150

190.6

[M+Na]+

389.19344

192.5

[M-H]-

365.19694

188.7

[M+NH4]+

384.23804

199.5

[M+K]+

405.16738

188.3

[M+H-H2O]+

349.20148

183.9

[M+HCOO]-

411.20242

201.9

[M+CH3COO]-

425.21807

210.5

[M+Na-2H]-

387.17889

185.6

[M]+

366.20367

190.1

[M]-

366.20477

190.1

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

11-dehydro-txb3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe