PubChemLite - Schembl13237065 (C26H28O15)

Structural Information

Molecular Formula

SMILES

C1C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)(CO)O

InChI

InChI=1S/C26H28O15/c27-8-26(36)9-38-25(23(26)35)37-7-18-20(32)21(33)22(34)24(41-18)39-11-4-14(30)19-15(31)6-16(40-17(19)5-11)10-1-2-12(28)13(29)3-10/h1-6,18,20-25,27-30,32-36H,7-9H2

InChIKey

CNKAEXQTIMWDBP-UHFFFAOYSA-N

Compound name

7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-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]+	581.15008	229.5
[M+Na]+	603.13202	233.8
[M-H]-	579.13552	226.4
[M+NH4]+	598.17662	231.3
[M+K]+	619.10596	233.1
[M+H-H2O]+	563.14006	221.3
[M+HCOO]-	625.14100	233.3
[M+CH3COO]-	639.15665	237.5
[M+Na-2H]-	601.11747	248.4
[M]+	580.14225	237.4
[M]-	580.14335	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.15008

229.5

[M+Na]+

603.13202

233.8

[M-H]-

579.13552

226.4

[M+NH4]+

598.17662

231.3

[M+K]+

619.10596

233.1

[M+H-H2O]+

563.14006

221.3

[M+HCOO]-

625.14100

233.3

[M+CH3COO]-

639.15665

237.5

[M+Na-2H]-

601.11747

248.4

[M]+

580.14225

237.4

[M]-

580.14335

237.4

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

Schembl13237065

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe