PubChemLite - Artelastin (C30H32O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(O2)C4=C(C=C(C=C4)O)OC3C=C(C)C)CC=C(C)C)O)C

InChI

InChI=1S/C30H32O6/c1-15(2)7-10-20-26(32)21(11-8-16(3)4)30-25(27(20)33)28(34)24-23(13-17(5)6)35-22-14-18(31)9-12-19(22)29(24)36-30/h7-9,12-14,23,31-33H,10-11H2,1-6H3

InChIKey

TVPZDSSZKMMCLB-UHFFFAOYSA-N

Compound name

3,8,10-trihydroxy-9,11-bis(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-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]+	489.22716	223.8
[M+Na]+	511.20910	230.9
[M-H]-	487.21260	227.3
[M+NH4]+	506.25370	230.2
[M+K]+	527.18304	226.9
[M+H-H2O]+	471.21714	215.5
[M+HCOO]-	533.21808	230.5
[M+CH3COO]-	547.23373	244.2
[M+Na-2H]-	509.19455	219.7
[M]+	488.21933	228.6
[M]-	488.22043	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.22716

223.8

[M+Na]+

511.20910

230.9

[M-H]-

487.21260

227.3

[M+NH4]+

506.25370

230.2

[M+K]+

527.18304

226.9

[M+H-H2O]+

471.21714

215.5

[M+HCOO]-

533.21808

230.5

[M+CH3COO]-

547.23373

244.2

[M+Na-2H]-

509.19455

219.7

[M]+

488.21933

228.6

[M]-

488.22043

228.6

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

Artelastin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe