PubChemLite - 6-[6-carboxy-2-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (C27H26O18)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H26O18/c28-8-3-1-7(2-4-8)10-5-9(29)13-11(41-10)6-12(14(30)15(13)31)42-27-23(19(35)18(34)22(44-27)25(39)40)45-26-20(36)16(32)17(33)21(43-26)24(37)38/h1-6,16-23,26-28,30-36H,(H,37,38)(H,39,40)

InChIKey

IBLZNWWZRXJQAK-UHFFFAOYSA-N

Compound name

6-[6-carboxy-2-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	639.11922	236.1
[M+Na]+	661.10116	237.4
[M+NH4]+	656.14576	236.9
[M+K]+	677.07510	243.3
[M-H]-	637.10466	230.7
[M+Na-2H]-	659.08661	257.9
[M]+	638.11139	235.0
[M]-	638.11249	235.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.11922

236.1

[M+Na]+

661.10116

237.4

[M+NH4]+

656.14576

236.9

[M+K]+

677.07510

243.3

[M-H]-

637.10466

230.7

[M+Na-2H]-

659.08661

257.9

[M]+

638.11139

235.0

[M]-

638.11249

235.0

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

6-[6-carboxy-2-[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe