PubChemLite - 204277-61-2 (C23H23ClN6O8)

Structural Information

Molecular Formula

SMILES

CC(C(=O)OC)N(CC(=O)OC)C1=C(C=C(C(=C1)NC(=O)C)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])C#N)OC

InChI

InChI=1S/C23H23ClN6O8/c1-12(23(33)38-5)29(11-21(32)37-4)19-8-17(26-13(2)31)18(9-20(19)36-3)27-28-22-14(10-25)6-15(30(34)35)7-16(22)24/h6-9,12H,11H2,1-5H3,(H,26,31)

InChIKey

WMGAWENFKFQMMN-UHFFFAOYSA-N

Compound name

methyl 2-[5-acetamido-4-[(2-chloro-6-cyano-4-nitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]propanoate

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]+	547.13388	232.2
[M+Na]+	569.11582	236.1
[M-H]-	545.11932	239.7
[M+NH4]+	564.16042	268.0
[M+K]+	585.08976	233.1
[M+H-H2O]+	529.12386	220.1
[M+HCOO]-	591.12480	263.2
[M+CH3COO]-	605.14045	263.0
[M+Na-2H]-	567.10127	229.8
[M]+	546.12605	234.9
[M]-	546.12715	234.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.13388

232.2

[M+Na]+

569.11582

236.1

[M-H]-

545.11932

239.7

[M+NH4]+

564.16042

268.0

[M+K]+

585.08976

233.1

[M+H-H2O]+

529.12386

220.1

[M+HCOO]-

591.12480

263.2

[M+CH3COO]-

605.14045

263.0

[M+Na-2H]-

567.10127

229.8

[M]+

546.12605

234.9

[M]-

546.12715

234.9

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

204277-61-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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