PubChemLite - Bisvertinolone (C28H32O8)

Structural Information

Molecular Formula

SMILES

C/C=C/C=C/C(=O)C1=C[C@]2(C3/C(=C(\C=C\C=C\C)/O)/C(=C(C(=O)[C@]3(O[C@]2([C@@](C1=O)(C)O)O)C)C)O)C

InChI

InChI=1S/C28H32O8/c1-7-9-11-13-18(29)17-15-25(4)22-20(19(30)14-12-10-8-2)21(31)16(3)23(32)26(22,5)36-28(25,35)27(6,34)24(17)33/h7-15,22,30-31,34-35H,1-6H3/b9-7+,10-8+,13-11+,14-12+,20-19+/t22?,25-,26-,27-,28+/m0/s1

InChIKey

NCHYGSCJZYVXGX-CDPVNDDBSA-N

Compound name

(4S,4aR,5aS,9Z,9bS)-2-[(2E,4E)-hexa-2,4-dienoyl]-4,4a,8-trihydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione

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]+	497.21700	206.4
[M+Na]+	519.19894	214.8
[M-H]-	495.20244	206.5
[M+NH4]+	514.24354	222.0
[M+K]+	535.17288	209.2
[M+H-H2O]+	479.20698	205.9
[M+HCOO]-	541.20792	212.4
[M+CH3COO]-	555.22357	235.5
[M+Na-2H]-	517.18439	205.7
[M]+	496.20917	209.2
[M]-	496.21027	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.21700

206.4

[M+Na]+

519.19894

214.8

[M-H]-

495.20244

206.5

[M+NH4]+

514.24354

222.0

[M+K]+

535.17288

209.2

[M+H-H2O]+

479.20698

205.9

[M+HCOO]-

541.20792

212.4

[M+CH3COO]-

555.22357

235.5

[M+Na-2H]-

517.18439

205.7

[M]+

496.20917

209.2

[M]-

496.21027

209.2

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

Bisvertinolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe