PubChemLite - 10-hydroxy-7-methoxy-3-methyl-9-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzo[g]isochromen-1-one (C27H32O15)

Structural Information

Molecular Formula

SMILES

CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)OC

InChI

InChI=1S/C27H32O15/c1-9-3-10-4-11-5-12(37-2)6-13(16(11)20(31)17(10)25(36)39-9)40-27-24(35)22(33)19(30)15(42-27)8-38-26-23(34)21(32)18(29)14(7-28)41-26/h3-6,14-15,18-19,21-24,26-35H,7-8H2,1-2H3

InChIKey

GBGJNKYTLIUCMX-UHFFFAOYSA-N

Compound name

10-hydroxy-7-methoxy-3-methyl-9-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzo[g]isochromen-1-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]+	597.18141	234.7
[M+Na]+	619.16335	238.4
[M-H]-	595.16685	229.9
[M+NH4]+	614.20795	236.0
[M+K]+	635.13729	234.3
[M+H-H2O]+	579.17139	228.4
[M+HCOO]-	641.17233	238.0
[M+CH3COO]-	655.18798	242.1
[M+Na-2H]-	617.14880	256.9
[M]+	596.17358	244.0
[M]-	596.17468	244.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.18141

234.7

[M+Na]+

619.16335

238.4

[M-H]-

595.16685

229.9

[M+NH4]+

614.20795

236.0

[M+K]+

635.13729

234.3

[M+H-H2O]+

579.17139

228.4

[M+HCOO]-

641.17233

238.0

[M+CH3COO]-

655.18798

242.1

[M+Na-2H]-

617.14880

256.9

[M]+

596.17358

244.0

[M]-

596.17468

244.0

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

10-hydroxy-7-methoxy-3-methyl-9-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxybenzo[g]isochromen-1-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe