PubChemLite - 5z-7-oxozeaenol (C19H22O7)

Structural Information

Molecular Formula

SMILES

C[C@H]1C/C=C\C(=O)[C@H]([C@H](C/C=C/C2=C(C(=CC(=C2)OC)O)C(=O)O1)O)O

InChI

InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3-/t11-,15-,18+/m0/s1

InChIKey

NEQZWEXWOFPKOT-BYRRXHGESA-N

Compound name

(4S,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

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]+	363.14385	180.3
[M+Na]+	385.12579	188.1
[M-H]-	361.12929	181.1
[M+NH4]+	380.17039	188.4
[M+K]+	401.09973	186.7
[M+H-H2O]+	345.13383	177.7
[M+HCOO]-	407.13477	193.8
[M+CH3COO]-	421.15042	204.5
[M+Na-2H]-	383.11124	180.0
[M]+	362.13602	178.5
[M]-	362.13712	178.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.14385

180.3

[M+Na]+

385.12579

188.1

[M-H]-

361.12929

181.1

[M+NH4]+

380.17039

188.4

[M+K]+

401.09973

186.7

[M+H-H2O]+

345.13383

177.7

[M+HCOO]-

407.13477

193.8

[M+CH3COO]-

421.15042

204.5

[M+Na-2H]-

383.11124

180.0

[M]+

362.13602

178.5

[M]-

362.13712

178.5

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

5z-7-oxozeaenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe