PubChemLite - Phytotoxin 1 (streptomyces scabies) (C22H22N4O6)

Structural Information

Molecular Formula

SMILES

CN1C(C(=O)N(C(C1=O)(CC2=CC(=CC=C2)O)O)C)CC3=CNC4=C3C(=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C22H22N4O6/c1-24-18(10-14-12-23-16-7-4-8-17(19(14)16)26(31)32)20(28)25(2)22(30,21(24)29)11-13-5-3-6-15(27)9-13/h3-9,12,18,23,27,30H,10-11H2,1-2H3

InChIKey

QRDNJYNIEGRRKV-UHFFFAOYSA-N

Compound name

3-hydroxy-3-[(3-hydroxyphenyl)methyl]-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]piperazine-2,5-dione

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]+	439.16121	202.1
[M+Na]+	461.14315	209.1
[M-H]-	437.14665	206.4
[M+NH4]+	456.18775	209.1
[M+K]+	477.11709	198.7
[M+H-H2O]+	421.15119	196.8
[M+HCOO]-	483.15213	215.6
[M+CH3COO]-	497.16778	219.0
[M+Na-2H]-	459.12860	204.6
[M]+	438.15338	200.2
[M]-	438.15448	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.16121

202.1

[M+Na]+

461.14315

209.1

[M-H]-

437.14665

206.4

[M+NH4]+

456.18775

209.1

[M+K]+

477.11709

198.7

[M+H-H2O]+

421.15119

196.8

[M+HCOO]-

483.15213

215.6

[M+CH3COO]-

497.16778

219.0

[M+Na-2H]-

459.12860

204.6

[M]+

438.15338

200.2

[M]-

438.15448

200.2

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

Phytotoxin 1 (streptomyces scabies)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe