PubChemLite - Schembl31112172 (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	228.2
[M+Na]+	589.15282	232.8
[M-H]-	565.15632	225.2
[M+NH4]+	584.19742	230.2
[M+K]+	605.12676	231.2
[M+H-H2O]+	549.16086	221.0
[M+HCOO]-	611.16180	232.2
[M+CH3COO]-	625.17745	236.4
[M+Na-2H]-	587.13827	246.5
[M]+	566.16305	236.8
[M]-	566.16415	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.17088

228.2

[M+Na]+

589.15282

232.8

[M-H]-

565.15632

225.2

[M+NH4]+

584.19742

230.2

[M+K]+

605.12676

231.2

[M+H-H2O]+

549.16086

221.0

[M+HCOO]-

611.16180

232.2

[M+CH3COO]-

625.17745

236.4

[M+Na-2H]-

587.13827

246.5

[M]+

566.16305

236.8

[M]-

566.16415

236.8

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

Schembl31112172

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe