PubChemLite - Lmpk12140696 (C25H22O9)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C2C3CO[C@@]4(C3C=C(C2C4=O)[C@@H]5CC(=O)C6=C(C=C(C=C6O5)O)O)O)O

InChI

InChI=1S/C25H22O9/c1-32-19-4-10(2-3-15(19)27)21-13-9-33-25(31)14(13)7-12(22(21)24(25)30)18-8-17(29)23-16(28)5-11(26)6-20(23)34-18/h2-7,13-14,18,21-22,26-28,31H,8-9H2,1H3/t13?,14?,18-,21?,22?,25+/m0/s1

InChIKey

LNLXUVRWFZAUFM-KNQGUNCGSA-N

Compound name

(3R)-9-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-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]+	467.13365	198.1
[M+Na]+	489.11559	203.2
[M-H]-	465.11909	201.3
[M+NH4]+	484.16019	209.9
[M+K]+	505.08953	202.5
[M+H-H2O]+	449.12363	190.1
[M+HCOO]-	511.12457	198.8
[M+CH3COO]-	525.14022	204.5
[M+Na-2H]-	487.10104	202.1
[M]+	466.12582	203.3
[M]-	466.12692	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.13365

198.1

[M+Na]+

489.11559

203.2

[M-H]-

465.11909

201.3

[M+NH4]+

484.16019

209.9

[M+K]+

505.08953

202.5

[M+H-H2O]+

449.12363

190.1

[M+HCOO]-

511.12457

198.8

[M+CH3COO]-

525.14022

204.5

[M+Na-2H]-

487.10104

202.1

[M]+

466.12582

203.3

[M]-

466.12692

203.3

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

Lmpk12140696

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe