PubChemLite - 85122-22-1 (C28H32O17)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=C(C3=O)C(=CC(=C4O)OC)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O

InChI

InChI=1S/C28H32O17/c1-8-16(32)20(36)22(38)27(42-8)41-7-14-17(33)21(37)23(39)28(43-14)45-26-19(35)15-12(31)6-13(40-2)18(34)25(15)44-24(26)9-3-4-10(29)11(30)5-9/h3-6,8,14,16-17,20-23,27-34,36-39H,7H2,1-2H3

InChIKey

AWDJLPGVCMQRAF-UHFFFAOYSA-N

Compound name

2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-methoxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-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]+	641.17122	240.5
[M+Na]+	663.15316	244.5
[M-H]-	639.15666	236.5
[M+NH4]+	658.19776	242.1
[M+K]+	679.12710	240.2
[M+H-H2O]+	623.16120	234.5
[M+HCOO]-	685.16214	243.9
[M+CH3COO]-	699.17779	247.9
[M+Na-2H]-	661.13861	264.4
[M]+	640.16339	249.5
[M]-	640.16449	249.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.17122

240.5

[M+Na]+

663.15316

244.5

[M-H]-

639.15666

236.5

[M+NH4]+

658.19776

242.1

[M+K]+

679.12710

240.2

[M+H-H2O]+

623.16120

234.5

[M+HCOO]-

685.16214

243.9

[M+CH3COO]-

699.17779

247.9

[M+Na-2H]-

661.13861

264.4

[M]+

640.16339

249.5

[M]-

640.16449

249.5

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

85122-22-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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