PubChemLite - Aurovertin d (C25H32O9)

Structural Information

Molecular Formula

SMILES

CC1=C(OC(=O)C=C1OC)/C=C/C=C/C=C/C2C(C3(C(C(O2)(C(O3)C(C)O)C)OC(=O)C)C)O

InChI

InChI=1S/C25H32O9/c1-14-17(32-20(28)13-19(14)30-6)11-9-7-8-10-12-18-21(29)24(4)23(31-16(3)27)25(5,33-18)22(34-24)15(2)26/h7-13,15,18,21-23,26,29H,1-6H3/b8-7+,11-9+,12-10+

InChIKey

UKPVUEBWITXZRF-BGSVYHRFSA-N

Compound name

[4-hydroxy-7-(1-hydroxyethyl)-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]+	477.21190	208.7
[M+Na]+	499.19384	216.2
[M+NH4]+	494.23844	213.2
[M+K]+	515.16778	212.3
[M-H]-	475.19734	209.9
[M+Na-2H]-	497.17929	206.8
[M]+	476.20407	209.9
[M]-	476.20517	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.21190

208.7

[M+Na]+

499.19384

216.2

[M+NH4]+

494.23844

213.2

[M+K]+

515.16778

212.3

[M-H]-

475.19734

209.9

[M+Na-2H]-

497.17929

206.8

[M]+

476.20407

209.9

[M]-

476.20517

209.9

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

Aurovertin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe