PubChemLite - Cleomiscosin a (C20H18O8)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C4C(=CC(=C3O2)OC)C=CC(=O)O4)CO)O

InChI

InChI=1S/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-20-18-11(4-6-16(23)27-18)8-14(25-2)19(20)28-17/h3-8,15,17,21-22H,9H2,1-2H3/t15-,17-/m1/s1

InChIKey

OCBGWPJNUZMLCA-NVXWUHKLSA-N

Compound name

(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-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]+	387.10744	188.0
[M+Na]+	409.08938	197.4
[M-H]-	385.09288	196.8
[M+NH4]+	404.13398	196.4
[M+K]+	425.06332	198.2
[M+H-H2O]+	369.09742	178.8
[M+HCOO]-	431.09836	202.1
[M+CH3COO]-	445.11401	218.7
[M+Na-2H]-	407.07483	193.4
[M]+	386.09961	195.6
[M]-	386.10071	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.10744

188.0

[M+Na]+

409.08938

197.4

[M-H]-

385.09288

196.8

[M+NH4]+

404.13398

196.4

[M+K]+

425.06332

198.2

[M+H-H2O]+

369.09742

178.8

[M+HCOO]-

431.09836

202.1

[M+CH3COO]-

445.11401

218.7

[M+Na-2H]-

407.07483

193.4

[M]+

386.09961

195.6

[M]-

386.10071

195.6

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

Cleomiscosin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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