4,5-dihydroniveusin a (C20H28O8)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)OC1CC2(C(CC(O2)(C(CC3C1C(=C)C(=O)O3)CO)O)O)C

InChI

InChI=1S/C20H28O8/c1-5-10(2)17(23)27-14-7-19(4)15(22)8-20(25,28-19)12(9-21)6-13-16(14)11(3)18(24)26-13/h5,12-16,21-22,25H,3,6-9H2,1-2,4H3/b10-5-

InChIKey

SNUZCOSRHAIVKC-YHYXMXQVSA-N

Compound name

[1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-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]+	397.185676	218.6
[M+Na]+	419.167618	218.6
[M-H]-	395.171124	217.7
[M+NH4]+	414.212223	217.8
[M+K]+	435.141558	216.7
[M+H-H2O]+	379.175660	209.3
[M+HCOO]-	441.176601	218.0
[M+CH3COO]-	455.192251	218.0
[M+Na-2H]-	417.153066	217.8
[M]+	396.17785142	217.7
[M]-	396.17894858	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.185676

218.6

[M+Na]+

419.167618

218.6

[M-H]-

395.171124

217.7

[M+NH4]+

414.212223

217.8

[M+K]+

435.141558

216.7

[M+H-H2O]+

379.175660

209.3

[M+HCOO]-

441.176601

218.0

[M+CH3COO]-

455.192251

218.0

[M+Na-2H]-

417.153066

217.8

[M]+

396.17785142

217.7

[M]-

396.17894858

217.7

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

4,5-dihydroniveusin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe