11-dehydro-thromboxane b2 (C20H32O6)

Structural Information

Molecular Formula

SMILES

CCCCC[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/C20H32O6/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/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1

InChIKey

KJYIVXDPWBUJBQ-UHHGALCXSA-N

Compound name

(Z)-7-[(2R,3S,4S)-4-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-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]+	369.227156	191.9
[M+Na]+	391.209098	193.4
[M-H]-	367.212604	189.9
[M+NH4]+	386.253703	200.8
[M+K]+	407.183038	189.8
[M+H-H2O]+	351.217140	185.1
[M+HCOO]-	413.218081	203.0
[M+CH3COO]-	427.233731	211.8
[M+Na-2H]-	389.194546	186.9
[M]+	368.21933142	192.2
[M]-	368.22042858	192.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

369.227156

191.9

[M+Na]+

391.209098

193.4

[M-H]-

367.212604

189.9

[M+NH4]+

386.253703

200.8

[M+K]+

407.183038

189.8

[M+H-H2O]+

351.217140

185.1

[M+HCOO]-

413.218081

203.0

[M+CH3COO]-

427.233731

211.8

[M+Na-2H]-

389.194546

186.9

[M]+

368.21933142

192.2

[M]-

368.22042858

192.2

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

11-dehydro-thromboxane b2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe