PubChemLite - Lamellarine h (C25H17NO8)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2=C3C4=CC(=C(C=C4C=CN3C5C2C6=CC(=C(C=C6OC5=O)O)O)O)O)O)O

InChI

InChI=1S/C25H17NO8/c27-14-2-1-11(6-15(14)28)21-22-13-8-18(31)19(32)9-20(13)34-25(33)24(22)26-4-3-10-5-16(29)17(30)7-12(10)23(21)26/h1-9,22,24,27-32H

InChIKey

KIRMMCLRVYLQSV-UHFFFAOYSA-N

Compound name

12-(3,4-dihydroxyphenyl)-7,8,16,17-tetrahydroxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-5,7,9,12,14,16,18,20-octaen-3-one

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]+	460.10271	204.6
[M+Na]+	482.08465	213.9
[M-H]-	458.08815	208.5
[M+NH4]+	477.12925	212.3
[M+K]+	498.05859	209.7
[M+H-H2O]+	442.09269	196.7
[M+HCOO]-	504.09363	210.8
[M+CH3COO]-	518.10928	211.7
[M+Na-2H]-	480.07010	205.3
[M]+	459.09488	206.4
[M]-	459.09598	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.10271

204.6

[M+Na]+

482.08465

213.9

[M-H]-

458.08815

208.5

[M+NH4]+

477.12925

212.3

[M+K]+

498.05859

209.7

[M+H-H2O]+

442.09269

196.7

[M+HCOO]-

504.09363

210.8

[M+CH3COO]-

518.10928

211.7

[M+Na-2H]-

480.07010

205.3

[M]+

459.09488

206.4

[M]-

459.09598

206.4

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

Lamellarine h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe