PubChemLite - Medicocarpin (C22H24O9)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)OC5C(C(C(C(O5)CO)O)O)O

InChI

InChI=1S/C22H24O9/c1-27-10-2-4-12-14-9-28-15-7-11(3-5-13(15)21(14)30-16(12)6-10)29-22-20(26)19(25)18(24)17(8-23)31-22/h2-7,14,17-26H,8-9H2,1H3

InChIKey

PVEMGMOWXQUWRD-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)-6-[(9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl)oxy]oxane-3,4,5-triol

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]+	433.14931	195.7
[M+Na]+	455.13125	201.5
[M-H]-	431.13475	201.9
[M+NH4]+	450.17585	203.5
[M+K]+	471.10519	201.8
[M+H-H2O]+	415.13929	189.1
[M+HCOO]-	477.14023	202.1
[M+CH3COO]-	491.15588	203.6
[M+Na-2H]-	453.11670	196.9
[M]+	432.14148	198.8
[M]-	432.14258	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.14931

195.7

[M+Na]+

455.13125

201.5

[M-H]-

431.13475

201.9

[M+NH4]+

450.17585

203.5

[M+K]+

471.10519

201.8

[M+H-H2O]+

415.13929

189.1

[M+HCOO]-

477.14023

202.1

[M+CH3COO]-

491.15588

203.6

[M+Na-2H]-

453.11670

196.9

[M]+

432.14148

198.8

[M]-

432.14258

198.8

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

Medicocarpin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe