PubChemLite - Nsc127487 (C28H30O14)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C3)C(=O)C(=CO4)C5=CC6=C(C=C5)OCO6)O)O)O)O)O)O

InChI

InChI=1S/C28H30O14/c1-11-20(29)23(32)25(34)27(40-11)37-9-19-22(31)24(33)26(35)28(42-19)41-13-3-4-14-17(7-13)36-8-15(21(14)30)12-2-5-16-18(6-12)39-10-38-16/h2-8,11,19-20,22-29,31-35H,9-10H2,1H3

InChIKey

BYSWVDZWRHOULM-UHFFFAOYSA-N

Compound name

3-(1,3-benzodioxol-5-yl)-7-[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]+	591.17088	241.7
[M+Na]+	613.15282	243.7
[M-H]-	589.15632	237.5
[M+NH4]+	608.19742	243.1
[M+K]+	629.12676	246.7
[M+H-H2O]+	573.16086	237.6
[M+HCOO]-	635.16180	244.8
[M+CH3COO]-	649.17745	248.7
[M+Na-2H]-	611.13827	261.0
[M]+	590.16305	251.1
[M]-	590.16415	251.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.17088

241.7

[M+Na]+

613.15282

243.7

[M-H]-

589.15632

237.5

[M+NH4]+

608.19742

243.1

[M+K]+

629.12676

246.7

[M+H-H2O]+

573.16086

237.6

[M+HCOO]-

635.16180

244.8

[M+CH3COO]-

649.17745

248.7

[M+Na-2H]-

611.13827

261.0

[M]+

590.16305

251.1

[M]-

590.16415

251.1

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

Nsc127487

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe