(1e,4z,6a,8b,10a)-8-angeloyloxy-10,15-dihydroxy-3-oxo-1,4,11(13)-germacratrien-12,6-olide (C20H24O7)

Structural Information

Molecular Formula

SMILES

C/C=C(\C)/C(=O)OC1CC(/C=C\C(=O)/C(=C\C2C1C(=C)C(=O)O2)/CO)(C)O

InChI

InChI=1S/C20H24O7/c1-5-11(2)18(23)27-16-9-20(4,25)7-6-14(22)13(10-21)8-15-17(16)12(3)19(24)26-15/h5-8,15-17,21,25H,3,9-10H2,1-2,4H3/b7-6-,11-5+,13-8-

InChIKey

NEJKUCWBWUMARI-IOZUUXKMSA-N

Compound name

[(7Z,10Z)-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] (E)-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]+	377.159476	181.1
[M+Na]+	399.141418	188.3
[M-H]-	375.144924	181.4
[M+NH4]+	394.186023	193.3
[M+K]+	415.115358	186.6
[M+H-H2O]+	359.149460	181.0
[M+HCOO]-	421.150401	194.2
[M+CH3COO]-	435.166051	210.7
[M+Na-2H]-	397.126866	177.8
[M]+	376.15165142	180.8
[M]-	376.15274858	180.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.159476

181.1

[M+Na]+

399.141418

188.3

[M-H]-

375.144924

181.4

[M+NH4]+

394.186023

193.3

[M+K]+

415.115358

186.6

[M+H-H2O]+

359.149460

181.0

[M+HCOO]-

421.150401

194.2

[M+CH3COO]-

435.166051

210.7

[M+Na-2H]-

397.126866

177.8

[M]+

376.15165142

180.8

[M]-

376.15274858

180.8

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

(1e,4z,6a,8b,10a)-8-angeloyloxy-10,15-dihydroxy-3-oxo-1,4,11(13)-germacratrien-12,6-olide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe