Txa3 (C20H30O5)

Structural Information

Molecular Formula

SMILES

CC/C=C\C[C@@H](/C=C/[C@@H]1[C@H]([C@@H]2C[C@@H](O2)O1)C/C=C\CCCC(=O)O)O

InChI

InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h3-4,6-7,12-13,15-18,20-21H,2,5,8-11,14H2,1H3,(H,22,23)/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,20+/m0/s1

InChIKey

NMZKLLJQNNTBRJ-OIXZZONUSA-N

Compound name

(Z)-7-[(1S,3R,4S,5S)-3-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-2,6-dioxabicyclo[3.1.1]heptan-4-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]+	351.216596	197.7
[M+Na]+	373.198538	196.9
[M-H]-	349.202044	193.1
[M+NH4]+	368.243143	204.2
[M+K]+	389.172478	198.0
[M+H-H2O]+	333.206580	187.1
[M+HCOO]-	395.207521	202.1
[M+CH3COO]-	409.223171	216.3
[M+Na-2H]-	371.183986	199.4
[M]+	350.20877142	211.3
[M]-	350.20986858	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.216596

197.7

[M+Na]+

373.198538

196.9

[M-H]-

349.202044

193.1

[M+NH4]+

368.243143

204.2

[M+K]+

389.172478

198.0

[M+H-H2O]+

333.206580

187.1

[M+HCOO]-

395.207521

202.1

[M+CH3COO]-

409.223171

216.3

[M+Na-2H]-

371.183986

199.4

[M]+

350.20877142

211.3

[M]-

350.20986858

211.3

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

Txa3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe