PubChemLite - Isoriccardin c (C28H24O4)

Structural Information

Molecular Formula

SMILES

C1CC2=CC(=C(C=C2)C3=C(CCC4=CC(=C(C=C4)O)OC5=CC=C1C=C5)C=CC=C3O)O

InChI

InChI=1S/C28H24O4/c29-24-15-10-20-6-11-21-2-1-3-25(30)28(21)23-14-9-19(16-26(23)31)5-4-18-7-12-22(13-8-18)32-27(24)17-20/h1-3,7-10,12-17,29-31H,4-6,11H2

InChIKey

ZKRAPLUKBRYFFL-UHFFFAOYSA-N

Compound name

15-oxapentacyclo[20.2.2.216,19.110,14.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13,16,18,22,25,27-dodecaene-3,13,24-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]+	425.17473	203.1
[M+Na]+	447.15667	198.3
[M-H]-	423.16017	186.0
[M+NH4]+	442.20127	209.8
[M+K]+	463.13061	199.5
[M+H-H2O]+	407.16471	200.6
[M+HCOO]-	469.16565	196.2
[M+CH3COO]-	483.18130	201.1
[M+Na-2H]-	445.14212	209.8
[M]+	424.16690	201.5
[M]-	424.16800	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.17473

203.1

[M+Na]+

447.15667

198.3

[M-H]-

423.16017

186.0

[M+NH4]+

442.20127

209.8

[M+K]+

463.13061

199.5

[M+H-H2O]+

407.16471

200.6

[M+HCOO]-

469.16565

196.2

[M+CH3COO]-

483.18130

201.1

[M+Na-2H]-

445.14212

209.8

[M]+

424.16690

201.5

[M]-

424.16800

201.5

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

Isoriccardin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe