PubChemLite - 3'',4''-diacetylcosmosiin (C25H24O12)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1C(OC(C(C1OC(=O)C)O)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC=C(C=C4)O)O)CO

InChI

InChI=1S/C25H24O12/c1-11(27)33-23-20(10-26)37-25(22(32)24(23)34-12(2)28)35-15-7-16(30)21-17(31)9-18(36-19(21)8-15)13-3-5-14(29)6-4-13/h3-9,20,22-26,29-30,32H,10H2,1-2H3

InChIKey

CMWPZWGBXSNJLC-UHFFFAOYSA-N

Compound name

[4-acetyloxy-5-hydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-2-(hydroxymethyl)oxan-3-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]+	517.13408	215.3
[M+Na]+	539.11602	220.1
[M-H]-	515.11952	222.5
[M+NH4]+	534.16062	216.3
[M+K]+	555.08996	222.6
[M+H-H2O]+	499.12406	204.9
[M+HCOO]-	561.12500	224.5
[M+CH3COO]-	575.14065	240.8
[M+Na-2H]-	537.10147	213.2
[M]+	516.12625	221.5
[M]-	516.12735	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.13408

215.3

[M+Na]+

539.11602

220.1

[M-H]-

515.11952

222.5

[M+NH4]+

534.16062

216.3

[M+K]+

555.08996

222.6

[M+H-H2O]+

499.12406

204.9

[M+HCOO]-

561.12500

224.5

[M+CH3COO]-

575.14065

240.8

[M+Na-2H]-

537.10147

213.2

[M]+

516.12625

221.5

[M]-

516.12735

221.5

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

3'',4''-diacetylcosmosiin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe