PubChemLite - (3s,7r)-11-methoxy-3,7-dimethyl-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,4,9,11,13(18)-pentaene-17,19-dione (C19H16O7)

Structural Information

Molecular Formula

SMILES

C[C@@]12C=CO[C@@]1(OC3=CC(=C4C5=C(C(=O)OCC5)C(=O)OC4=C23)OC)C

InChI

InChI=1S/C19H16O7/c1-18-5-7-24-19(18,2)26-11-8-10(22-3)12-9-4-6-23-16(20)13(9)17(21)25-15(12)14(11)18/h5,7-8H,4,6H2,1-3H3/t18-,19+/m0/s1

InChIKey

KLZIFULTAZMNEK-RBUKOAKNSA-N

Compound name

(3S,7R)-11-methoxy-3,7-dimethyl-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,4,9,11,13(18)-pentaene-17,19-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]+	357.09688	173.2
[M+Na]+	379.07882	186.1
[M-H]-	355.08232	184.2
[M+NH4]+	374.12342	192.6
[M+K]+	395.05276	186.8
[M+H-H2O]+	339.08686	169.4
[M+HCOO]-	401.08780	187.8
[M+CH3COO]-	415.10345	186.8
[M+Na-2H]-	377.06427	180.3
[M]+	356.08905	183.0
[M]-	356.09015	183.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.09688

173.2

[M+Na]+

379.07882

186.1

[M-H]-

355.08232

184.2

[M+NH4]+

374.12342

192.6

[M+K]+

395.05276

186.8

[M+H-H2O]+

339.08686

169.4

[M+HCOO]-

401.08780

187.8

[M+CH3COO]-

415.10345

186.8

[M+Na-2H]-

377.06427

180.3

[M]+

356.08905

183.0

[M]-

356.09015

183.0

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

(3s,7r)-11-methoxy-3,7-dimethyl-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,4,9,11,13(18)-pentaene-17,19-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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