2-(3,4-dihydroxyphenyl)-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy]chromenylium-7-olate (C27H30O16)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3OC4C(C(C(C(O4)CO)O)O)O)O2)OC5C(C(C(C(O5)CO)O)O)O)O)O

InChI

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

InChIKey

MVCZYIINCNBXDB-UHFFFAOYSA-N

Compound name

2-(3,4-dihydroxyphenyl)-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-7-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]+	611.160676	235.3
[M+Na]+	633.142618	238.9
[M-H]-	609.146124	230.6
[M+NH4]+	628.187223	236.6
[M+K]+	649.116558	235.6
[M+H-H2O]+	593.150660	228.2
[M+HCOO]-	655.151601	238.5
[M+CH3COO]-	669.167251	242.6
[M+Na-2H]-	631.128066	258.3
[M]+	610.15285142	244.0
[M]-	610.15394858	244.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.160676

235.3

[M+Na]+

633.142618

238.9

[M-H]-

609.146124

230.6

[M+NH4]+

628.187223

236.6

[M+K]+

649.116558

235.6

[M+H-H2O]+

593.150660

228.2

[M+HCOO]-

655.151601

238.5

[M+CH3COO]-

669.167251

242.6

[M+Na-2H]-

631.128066

258.3

[M]+

610.15285142

244.0

[M]-

610.15394858

244.0

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

2-(3,4-dihydroxyphenyl)-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy]chromenylium-7-olate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe