PubChemLite - Scytonemin, lyngbya sp. (C36H20N2O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=C(C(=O)C(=CC4=CC=C(C=C4)O)C3=N2)C5=C6C7=CC=CC=C7N=C6C(=CC8=CC=C(C=C8)O)C5=O

InChI

InChI=1S/C36H20N2O4/c39-21-13-9-19(10-14-21)17-25-33-29(23-5-1-3-7-27(23)37-33)31(35(25)41)32-30-24-6-2-4-8-28(24)38-34(30)26(36(32)42)18-20-11-15-22(40)16-12-20/h1-18,39-40H

InChIKey

CGZKSPLDUIRCIO-UHFFFAOYSA-N

Compound name

3-[(4-hydroxyphenyl)methylidene]-1-[3-[(4-hydroxyphenyl)methylidene]-2-oxocyclopenta[b]indol-1-yl]cyclopenta[b]indol-2-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]+	545.14961	229.3
[M+Na]+	567.13155	239.5
[M-H]-	543.13505	244.4
[M+NH4]+	562.17615	240.9
[M+K]+	583.10549	230.3
[M+H-H2O]+	527.13959	222.4
[M+HCOO]-	589.14053	245.5
[M+CH3COO]-	603.15618	237.6
[M+Na-2H]-	565.11700	220.7
[M]+	544.14178	233.1
[M]-	544.14288	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.14961

229.3

[M+Na]+

567.13155

239.5

[M-H]-

543.13505

244.4

[M+NH4]+

562.17615

240.9

[M+K]+

583.10549

230.3

[M+H-H2O]+

527.13959

222.4

[M+HCOO]-

589.14053

245.5

[M+CH3COO]-

603.15618

237.6

[M+Na-2H]-

565.11700

220.7

[M]+

544.14178

233.1

[M]-

544.14288

233.1

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

Scytonemin, lyngbya sp.

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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