All-trans-5,6-epoxyretinoic acid (C20H28O3)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C(=C\C(=O)O)\C)/C=C/C12C(CCCC1(O2)C)(C)C

InChI

InChI=1S/C20H28O3/c1-15(8-6-9-16(2)14-17(21)22)10-13-20-18(3,4)11-7-12-19(20,5)23-20/h6,8-10,13-14H,7,11-12H2,1-5H3,(H,21,22)/b9-6+,13-10+,15-8+,16-14+

InChIKey

KEEHJLBAOLGBJZ-WEDZBJJJSA-N

Compound name

(2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoic 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	176.5
[M+Na]+	339.19308	183.1
[M-H]-	315.19658	180.1
[M+NH4]+	334.23768	191.1
[M+K]+	355.16702	180.9
[M+H-H2O]+	299.20112	173.8
[M+HCOO]-	361.20206	188.1
[M+CH3COO]-	375.21771	207.3
[M+Na-2H]-	337.17853	178.4
[M]+	316.20331	179.6
[M]-	316.20441	179.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.21114

176.5

[M+Na]+

339.19308

183.1

[M-H]-

315.19658

180.1

[M+NH4]+

334.23768

191.1

[M+K]+

355.16702

180.9

[M+H-H2O]+

299.20112

173.8

[M+HCOO]-

361.20206

188.1

[M+CH3COO]-

375.21771

207.3

[M+Na-2H]-

337.17853

178.4

[M]+

316.20331

179.6

[M]-

316.20441

179.6

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

All-trans-5,6-epoxyretinoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe