PubChemLite - 220198-21-0 (C23H21N5O9)

Structural Information

Molecular Formula

SMILES

CC(=O)C(C(=O)NC1=C(C=C2C(=C1)NC(=O)C(=O)N2)OC)N=NC3=C(C=CC(=C3)C(=O)OC)C(=O)OC

InChI

InChI=1S/C23H21N5O9/c1-10(29)18(28-27-13-7-11(22(33)36-3)5-6-12(13)23(34)37-4)19(30)26-16-8-14-15(9-17(16)35-2)25-21(32)20(31)24-14/h5-9,18H,1-4H3,(H,24,31)(H,25,32)(H,26,30)

InChIKey

YDNVNMCILLNORQ-UHFFFAOYSA-N

Compound name

dimethyl 2-[[1-[(7-methoxy-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-1,3-dioxobutan-2-yl]diazenyl]benzene-1,4-dicarboxylate

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]+	512.14122	211.2
[M+Na]+	534.12316	215.8
[M-H]-	510.12666	216.8
[M+NH4]+	529.16776	213.9
[M+K]+	550.09710	216.0
[M+H-H2O]+	494.13120	200.2
[M+HCOO]-	556.13214	230.1
[M+CH3COO]-	570.14779	252.8
[M+Na-2H]-	532.10861	211.8
[M]+	511.13339	217.7
[M]-	511.13449	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.14122

211.2

[M+Na]+

534.12316

215.8

[M-H]-

510.12666

216.8

[M+NH4]+

529.16776

213.9

[M+K]+

550.09710

216.0

[M+H-H2O]+

494.13120

200.2

[M+HCOO]-

556.13214

230.1

[M+CH3COO]-

570.14779

252.8

[M+Na-2H]-

532.10861

211.8

[M]+

511.13339

217.7

[M]-

511.13449

217.7

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

220198-21-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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