Niveusin b (C20H26O7)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)O[C@@H]1C[C@@]2(CC[C@@](O2)(/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/CO)O)C

InChI

InChI=1S/C20H26O7/c1-5-11(2)17(22)26-15-9-19(4)6-7-20(24,27-19)13(10-21)8-14-16(15)12(3)18(23)25-14/h5,8,14-16,21,24H,3,6-7,9-10H2,1-2,4H3/b11-5-,13-8-/t14-,15-,16+,19+,20-/m1/s1

InChIKey

IWAWQWJSLDZVRM-WEYVRFMXSA-N

Compound name

[(1R,2Z,4R,8R,9R,11S)-1-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] (Z)-2-methylbut-2-enoate

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]+	379.175126	215.8
[M+Na]+	401.157068	215.8
[M-H]-	377.160574	214.9
[M+NH4]+	396.201673	215.1
[M+K]+	417.131008	214.1
[M+H-H2O]+	361.165110	206.6
[M+HCOO]-	423.166051	215.3
[M+CH3COO]-	437.181701	215.4
[M+Na-2H]-	399.142516	215.3
[M]+	378.16730142	215.0
[M]-	378.16839858	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.175126

215.8

[M+Na]+

401.157068

215.8

[M-H]-

377.160574

214.9

[M+NH4]+

396.201673

215.1

[M+K]+

417.131008

214.1

[M+H-H2O]+

361.165110

206.6

[M+HCOO]-

423.166051

215.3

[M+CH3COO]-

437.181701

215.4

[M+Na-2H]-

399.142516

215.3

[M]+

378.16730142

215.0

[M]-

378.16839858

215.0

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

Niveusin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe