PubChemLite - Cephalochromin (C28H22O10)

Structural Information

Molecular Formula

SMILES

CC1CC(=O)C2=C(O1)C=C3C(=C2O)C(=CC(=C3C4=C(C=C(C5=C(C6=C(C=C54)OC(CC6=O)C)O)O)O)O)O

InChI

InChI=1S/C28H22O10/c1-9-3-13(29)25-19(37-9)5-11-21(15(31)7-17(33)23(11)27(25)35)22-12-6-20-26(14(30)4-10(2)38-20)28(36)24(12)18(34)8-16(22)32/h5-10,31-36H,3-4H2,1-2H3

InChIKey

JGQBYBXYRUCBQY-UHFFFAOYSA-N

Compound name

5,6,8-trihydroxy-2-methyl-9-(5,6,8-trihydroxy-2-methyl-4-oxo-2,3-dihydrobenzo[g]chromen-9-yl)-2,3-dihydrobenzo[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]+	519.12858	224.2
[M+Na]+	541.11052	233.2
[M-H]-	517.11402	229.6
[M+NH4]+	536.15512	227.8
[M+K]+	557.08446	232.6
[M+H-H2O]+	501.11856	213.7
[M+HCOO]-	563.11950	227.2
[M+CH3COO]-	577.13515	230.1
[M+Na-2H]-	539.09597	223.9
[M]+	518.12075	228.1
[M]-	518.12185	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.12858

224.2

[M+Na]+

541.11052

233.2

[M-H]-

517.11402

229.6

[M+NH4]+

536.15512

227.8

[M+K]+

557.08446

232.6

[M+H-H2O]+

501.11856

213.7

[M+HCOO]-

563.11950

227.2

[M+CH3COO]-

577.13515

230.1

[M+Na-2H]-

539.09597

223.9

[M]+

518.12075

228.1

[M]-

518.12185

228.1

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

Cephalochromin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe