PubChemLite - 5-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one (C26H30O14)

Structural Information

Molecular Formula

SMILES

CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)O)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O

InChI

InChI=1S/C26H30O14/c1-10-3-13(28)18-15(38-10)5-11-4-12(35-2)6-14(29)17(11)22(18)40-24-21(32)20(31)19(30)16(39-24)7-36-25-23(33)26(34,8-27)9-37-25/h3-6,16,19-21,23-25,27,29-34H,7-9H2,1-2H3

InChIKey

FKKPTUZRYGLMMA-UHFFFAOYSA-N

Compound name

5-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-8-methoxy-2-methylbenzo[g]chromen-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]+	567.17088	226.0
[M+Na]+	589.15282	226.8
[M+NH4]+	584.19742	225.7
[M+K]+	605.12676	231.8
[M-H]-	565.15632	219.3
[M+Na-2H]-	587.13827	239.8
[M]+	566.16305	223.6
[M]-	566.16415	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.17088

226.0

[M+Na]+

589.15282

226.8

[M+NH4]+

584.19742

225.7

[M+K]+

605.12676

231.8

[M-H]-

565.15632

219.3

[M+Na-2H]-

587.13827

239.8

[M]+

566.16305

223.6

[M]-

566.16415

223.6

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

5-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe