PubChemLite - Allivicin (C27H30O16)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O

InChI

InChI=1S/C27H30O16/c28-7-14-17(32)20(35)22(37)26(41-14)39-11-3-1-9(2-4-11)24-25(19(34)16-12(31)5-10(30)6-13(16)40-24)43-27-23(38)21(36)18(33)15(8-29)42-27/h1-6,14-15,17-18,20-23,26-33,35-38H,7-8H2

InChIKey

CRHCCDOCWGWLSH-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

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]+	611.16068	235.3
[M+Na]+	633.14262	238.9
[M-H]-	609.14612	230.6
[M+NH4]+	628.18722	236.6
[M+K]+	649.11656	235.6
[M+H-H2O]+	593.15066	228.2
[M+HCOO]-	655.15160	238.5
[M+CH3COO]-	669.16725	242.6
[M+Na-2H]-	631.12807	258.3
[M]+	610.15285	244.0
[M]-	610.15395	244.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.16068

235.3

[M+Na]+

633.14262

238.9

[M-H]-

609.14612

230.6

[M+NH4]+

628.18722

236.6

[M+K]+

649.11656

235.6

[M+H-H2O]+

593.15066

228.2

[M+HCOO]-

655.15160

238.5

[M+CH3COO]-

669.16725

242.6

[M+Na-2H]-

631.12807

258.3

[M]+

610.15285

244.0

[M]-

610.15395

244.0

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

Allivicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe