PubChemLite - Apiumoside (C29H30O12)

Structural Information

Molecular Formula

SMILES

CC(C)(C1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O)OC4C(C(C(C(O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O

InChI

InChI=1S/C29H30O12/c1-29(2,19-12-16-11-15-6-10-21(32)40-26(15)25(36)27(16)39-19)41-28-24(35)23(34)22(33)18(38-28)13-37-20(31)9-5-14-3-7-17(30)8-4-14/h3-11,18-19,22-24,28,30,33-36H,12-13H2,1-2H3/b9-5+

InChIKey

PUPQENMYBCRTJC-WEVVVXLNSA-N

Compound name

[3,4,5-trihydroxy-6-[2-(9-hydroxy-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl)propan-2-yloxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

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]+	571.18098	229.3
[M+Na]+	593.16292	232.3
[M-H]-	569.16642	236.3
[M+NH4]+	588.20752	228.9
[M+K]+	609.13686	234.5
[M+H-H2O]+	553.17096	221.7
[M+HCOO]-	615.17190	232.9
[M+CH3COO]-	629.18755	249.2
[M+Na-2H]-	591.14837	228.1
[M]+	570.17315	234.2
[M]-	570.17425	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.18098

229.3

[M+Na]+

593.16292

232.3

[M-H]-

569.16642

236.3

[M+NH4]+

588.20752

228.9

[M+K]+

609.13686

234.5

[M+H-H2O]+

553.17096

221.7

[M+HCOO]-

615.17190

232.9

[M+CH3COO]-

629.18755

249.2

[M+Na-2H]-

591.14837

228.1

[M]+

570.17315

234.2

[M]-

570.17425

234.2

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

Apiumoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe