PubChemLite - Uufibtwfnnghmy-qyhmwjmbsa-n (C20H28O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H28O3/c1-2-12-16-15-18-20(23-18)17(16)13-10-8-6-4-3-5-7-9-11-14-19(21)22/h2,4-7,10,12-13,16-18,20H,3,8-9,11,14-15H2,1H3,(H,21,22)/b6-4-,7-5-,12-2+,13-10-/t16-,17+,18+,20-/m1/s1

InChIKey

UUFIBTWFNNGHMY-QYHMWJMBSA-N

Compound name

(5Z,8Z,11Z)-12-[(1R,2S,3S,5S)-3-[(E)-prop-1-enyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoic 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]+	317.21114	179.6
[M+Na]+	339.19308	186.2
[M-H]-	315.19658	182.7
[M+NH4]+	334.23768	190.6
[M+K]+	355.16702	179.2
[M+H-H2O]+	299.20112	173.6
[M+HCOO]-	361.20206	196.0
[M+CH3COO]-	375.21771	207.4
[M+Na-2H]-	337.17853	178.2
[M]+	316.20331	184.6
[M]-	316.20441	184.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.21114

179.6

[M+Na]+

339.19308

186.2

[M-H]-

315.19658

182.7

[M+NH4]+

334.23768

190.6

[M+K]+

355.16702

179.2

[M+H-H2O]+

299.20112

173.6

[M+HCOO]-

361.20206

196.0

[M+CH3COO]-

375.21771

207.4

[M+Na-2H]-

337.17853

178.2

[M]+

316.20331

184.6

[M]-

316.20441

184.6

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

Uufibtwfnnghmy-qyhmwjmbsa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe