PubChemLite - Cassigarol a (C28H24O8)

Structural Information

Molecular Formula

SMILES

C1C(C2=CC(=C(C=C2C(C3=C1C=C(C=C3O)O)CC4=CC(=CC(=C4)O)O)O)O)C5=CC(=C(C=C5)O)O

InChI

InChI=1S/C28H24O8/c29-16-3-13(4-17(30)9-16)5-22-21-12-26(35)25(34)11-20(21)19(14-1-2-23(32)24(33)8-14)7-15-6-18(31)10-27(36)28(15)22/h1-4,6,8-12,19,22,29-36H,5,7H2

InChIKey

SJCXTMZZGQRDQF-UHFFFAOYSA-N

Compound name

10-(3,4-dihydroxyphenyl)-2-[(3,5-dihydroxyphenyl)methyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-4,6,13,14-tetrol

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]+	489.15441	219.9
[M+Na]+	511.13635	225.8
[M-H]-	487.13985	224.2
[M+NH4]+	506.18095	224.2
[M+K]+	527.11029	227.6
[M+H-H2O]+	471.14439	213.4
[M+HCOO]-	533.14533	227.3
[M+CH3COO]-	547.16098	225.1
[M+Na-2H]-	509.12180	217.6
[M]+	488.14658	216.5
[M]-	488.14768	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.15441

219.9

[M+Na]+

511.13635

225.8

[M-H]-

487.13985

224.2

[M+NH4]+

506.18095

224.2

[M+K]+

527.11029

227.6

[M+H-H2O]+

471.14439

213.4

[M+HCOO]-

533.14533

227.3

[M+CH3COO]-

547.16098

225.1

[M+Na-2H]-

509.12180

217.6

[M]+

488.14658

216.5

[M]-

488.14768

216.5

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

Cassigarol a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe