PubChemLite - Schembl19235650 (C27H30O14)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2=CC3=C(C(=C2)OC4C(C(C(C(O4)CO)O)O)O)C(=O)C5=C(C3=O)C=C(C=C5O)C)O)O)O

InChI

InChI=1S/C27H30O14/c1-8-3-11-16(13(29)4-8)21(33)17-12(19(11)31)5-10(39-26-24(36)22(34)18(30)9(2)38-26)6-14(17)40-27-25(37)23(35)20(32)15(7-28)41-27/h3-6,9,15,18,20,22-30,32,34-37H,7H2,1-2H3

InChIKey

GPSQZOFVCVOOIE-UHFFFAOYSA-N

Compound name

1-hydroxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyanthracene-9,10-dione

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]+	579.17088	229.8
[M+Na]+	601.15282	233.5
[M-H]-	577.15632	224.5
[M+NH4]+	596.19742	230.8
[M+K]+	617.12676	228.7
[M+H-H2O]+	561.16086	221.5
[M+HCOO]-	623.16180	232.9
[M+CH3COO]-	637.17745	237.1
[M+Na-2H]-	599.13827	252.2
[M]+	578.16305	237.1
[M]-	578.16415	237.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.17088

229.8

[M+Na]+

601.15282

233.5

[M-H]-

577.15632

224.5

[M+NH4]+

596.19742

230.8

[M+K]+

617.12676

228.7

[M+H-H2O]+

561.16086

221.5

[M+HCOO]-

623.16180

232.9

[M+CH3COO]-

637.17745

237.1

[M+Na-2H]-

599.13827

252.2

[M]+

578.16305

237.1

[M]-

578.16415

237.1

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

Schembl19235650

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe