PubChemLite - Alpha-peroxyachifolide (C20H24O7)

Structural Information

Molecular Formula

SMILES

C/C=C(\C)/C(=O)OC1(C(CC2C(C3C14C=CC3(OO4)C)OC(=O)C2=C)O)C

InChI

InChI=1S/C20H24O7/c1-6-10(2)16(22)25-19(5)13(21)9-12-11(3)17(23)24-14(12)15-18(4)7-8-20(15,19)27-26-18/h6-8,12-15,21H,3,9H2,1-2,4-5H3/b10-6+

InChIKey

UMHHYRUGXILZJB-UXBLZVDNSA-N

Compound name

(3-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-2-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]+	377.15948	182.2
[M+Na]+	399.14142	189.1
[M-H]-	375.14492	190.4
[M+NH4]+	394.18602	201.9
[M+K]+	415.11536	188.6
[M+H-H2O]+	359.14946	182.0
[M+HCOO]-	421.15040	192.8
[M+CH3COO]-	435.16605	216.2
[M+Na-2H]-	397.12687	182.2
[M]+	376.15165	184.0
[M]-	376.15275	184.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.15948

182.2

[M+Na]+

399.14142

189.1

[M-H]-

375.14492

190.4

[M+NH4]+

394.18602

201.9

[M+K]+

415.11536

188.6

[M+H-H2O]+

359.14946

182.0

[M+HCOO]-

421.15040

192.8

[M+CH3COO]-

435.16605

216.2

[M+Na-2H]-

397.12687

182.2

[M]+

376.15165

184.0

[M]-

376.15275

184.0

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

Alpha-peroxyachifolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe