PubChemLite - Aurovertin b (C25H32O8)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1[C@]2(C([C@@](O1)([C@H]([C@@H](O2)/C=C/C=C/C=C/C3=C(C(=CC(=O)O3)OC)C)O)C)OC(=O)C)C

InChI

InChI=1S/C25H32O8/c1-7-20-24(4)23(30-16(3)26)25(5,33-20)22(28)18(32-24)13-11-9-8-10-12-17-15(2)19(29-6)14-21(27)31-17/h8-14,18,20,22-23,28H,7H2,1-6H3/b9-8+,12-10+,13-11+/t18-,20+,22-,23?,24-,25-/m0/s1

InChIKey

QXCOFYWOWZJFEA-UBIXZPEVSA-N

Compound name

[(1S,3S,4S,5S,7R)-7-ethyl-4-hydroxy-3-[(1E,3E,5E)-6-(4-methoxy-3-methyl-6-oxopyran-2-yl)hexa-1,3,5-trienyl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate

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]+	461.21700	205.5
[M+Na]+	483.19894	213.4
[M-H]-	459.20244	212.1
[M+NH4]+	478.24354	217.6
[M+K]+	499.17288	212.7
[M+H-H2O]+	443.20698	201.2
[M+HCOO]-	505.20792	217.4
[M+CH3COO]-	519.22357	233.7
[M+Na-2H]-	481.18439	206.1
[M]+	460.20917	215.2
[M]-	460.21027	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.21700

205.5

[M+Na]+

483.19894

213.4

[M-H]-

459.20244

212.1

[M+NH4]+

478.24354

217.6

[M+K]+

499.17288

212.7

[M+H-H2O]+

443.20698

201.2

[M+HCOO]-

505.20792

217.4

[M+CH3COO]-

519.22357

233.7

[M+Na-2H]-

481.18439

206.1

[M]+

460.20917

215.2

[M]-

460.21027

215.2

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

Aurovertin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe