PubChemLite - Scytonine (C31H22N2O6)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=C(C(=O)C2=C1C3=CC=CC=C3N2)C4=C(NC5=CC=CC=C54)/C(=C\C6=CC=C(C=C6)O)/C(=O)OC

InChI

InChI=1S/C31H22N2O6/c1-38-30(36)20(15-16-11-13-17(34)14-12-16)27-23(18-7-3-5-9-21(18)32-27)25-26(31(37)39-2)24-19-8-4-6-10-22(19)33-28(24)29(25)35/h3-15,32-34H,1-2H3/b20-15+

InChIKey

RBULROHCVWCNGA-HMMYKYKNSA-N

Compound name

methyl 2-[2-[(E)-1-(4-hydroxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]-1H-indol-3-yl]-3-oxo-4H-cyclopenta[b]indole-1-carboxylate

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]+	519.15505	222.8
[M+Na]+	541.13699	230.6
[M-H]-	517.14049	232.1
[M+NH4]+	536.18159	231.9
[M+K]+	557.11093	224.6
[M+H-H2O]+	501.14503	215.8
[M+HCOO]-	563.14597	237.9
[M+CH3COO]-	577.16162	230.4
[M+Na-2H]-	539.12244	217.4
[M]+	518.14722	228.6
[M]-	518.14832	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.15505

222.8

[M+Na]+

541.13699

230.6

[M-H]-

517.14049

232.1

[M+NH4]+

536.18159

231.9

[M+K]+

557.11093

224.6

[M+H-H2O]+

501.14503

215.8

[M+HCOO]-

563.14597

237.9

[M+CH3COO]-

577.16162

230.4

[M+Na-2H]-

539.12244

217.4

[M]+

518.14722

228.6

[M]-

518.14832

228.6

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

Scytonine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe