PubChemLite - Nsc626808 (C27H30O16)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2COC(C(C2O)O)(O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O

InChI

InChI=1S/C27H30O16/c1-9-18(32)21(35)22(36)26(41-9)39-7-11-8-40-27(38,25(37)19(11)33)43-24-20(34)17-15(31)5-12(28)6-16(17)42-23(24)10-2-3-13(29)14(30)4-10/h2-6,9,11,18-19,21-22,25-26,28-33,35-38H,7-8H2,1H3

InChIKey

ZAWICGHHKUGKDJ-UHFFFAOYSA-N

Compound name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[2,3,4-trihydroxy-5-[(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]+	611.16068	231.6
[M+Na]+	633.14262	235.9
[M-H]-	609.14612	227.5
[M+NH4]+	628.18722	233.2
[M+K]+	649.11656	231.0
[M+H-H2O]+	593.15066	224.7
[M+HCOO]-	655.15160	235.2
[M+CH3COO]-	669.16725	239.4
[M+Na-2H]-	631.12807	255.3
[M]+	610.15285	240.5
[M]-	610.15395	240.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.16068

231.6

[M+Na]+

633.14262

235.9

[M-H]-

609.14612

227.5

[M+NH4]+

628.18722

233.2

[M+K]+

649.11656

231.0

[M+H-H2O]+

593.15066

224.7

[M+HCOO]-

655.15160

235.2

[M+CH3COO]-

669.16725

239.4

[M+Na-2H]-

631.12807

255.3

[M]+

610.15285

240.5

[M]-

610.15395

240.5

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

Nsc626808

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe