PubChemLite - Trihazone a (C20H26O6)

Structural Information

Molecular Formula

SMILES

CCC(C)/C=C/C=C/CC/C=C(\C)/C(=C/1\C(=O)C(OC1=O)CC(=O)O)/O

InChI

InChI=1S/C20H26O6/c1-4-13(2)10-8-6-5-7-9-11-14(3)18(23)17-19(24)15(12-16(21)22)26-20(17)25/h5-6,8,10-11,13,15,23H,4,7,9,12H2,1-3H3,(H,21,22)/b6-5+,10-8+,14-11+,18-17-

InChIKey

KWCALBMJAYKCIQ-CQWVTYCBSA-N

Compound name

2-[(4Z)-4-[(2E,6E,8E)-1-hydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetic 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]+	363.18022	188.3
[M+Na]+	385.16216	191.7
[M-H]-	361.16566	188.5
[M+NH4]+	380.20676	199.9
[M+K]+	401.13610	187.9
[M+H-H2O]+	345.17020	183.0
[M+HCOO]-	407.17114	201.7
[M+CH3COO]-	421.18679	211.8
[M+Na-2H]-	383.14761	180.6
[M]+	362.17239	189.0
[M]-	362.17349	189.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.18022

188.3

[M+Na]+

385.16216

191.7

[M-H]-

361.16566

188.5

[M+NH4]+

380.20676

199.9

[M+K]+

401.13610

187.9

[M+H-H2O]+

345.17020

183.0

[M+HCOO]-

407.17114

201.7

[M+CH3COO]-

421.18679

211.8

[M+Na-2H]-

383.14761

180.6

[M]+

362.17239

189.0

[M]-

362.17349

189.0

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

Trihazone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe