Orcein (C28H24N2O7)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1NC2=C(C3=C(C=C2O)OC4=CC(=O)C(=NC5=C(C=C(C=C5C)O)O)C(=C43)C)C)O)O

InChI

InChI=1S/C28H24N2O7/c1-11-5-15(31)7-17(33)25(11)29-27-13(3)23-21(9-19(27)35)37-22-10-20(36)28(14(4)24(22)23)30-26-12(2)6-16(32)8-18(26)34/h5-10,29,31-35H,1-4H3

InChIKey

QFIIYGZAUXVPSZ-UHFFFAOYSA-N

Compound name

8-(2,4-dihydroxy-6-methylanilino)-2-(2,4-dihydroxy-6-methylphenyl)imino-7-hydroxy-1,9-dimethyldibenzofuran-3-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]+	501.16564	223.9
[M+Na]+	523.14758	235.0
[M-H]-	499.15108	234.2
[M+NH4]+	518.19218	231.0
[M+K]+	539.12152	231.2
[M+H-H2O]+	483.15562	215.0
[M+HCOO]-	545.15656	241.5
[M+CH3COO]-	559.17221	248.6
[M+Na-2H]-	521.13303	222.5
[M]+	500.15781	230.8
[M]-	500.15891	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.16564

223.9

[M+Na]+

523.14758

235.0

[M-H]-

499.15108

234.2

[M+NH4]+

518.19218

231.0

[M+K]+

539.12152

231.2

[M+H-H2O]+

483.15562

215.0

[M+HCOO]-

545.15656

241.5

[M+CH3COO]-

559.17221

248.6

[M+Na-2H]-

521.13303

222.5

[M]+

500.15781

230.8

[M]-

500.15891

230.8

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

Orcein

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe