PubChemLite - Carbamic acid, (8-amino-9,10-dihydro-5-hydroxy-9,10-dioxo-4-((4-phenoxyphenyl)amino)-1-anthracenyl)-, methyl ester (C28H21N3O6)

Structural Information

Molecular Formula

SMILES

COC(=O)NC1=C2C(=C(C=C1)NC3=CC=C(C=C3)OC4=CC=CC=C4)C(=O)C5=C(C=CC(=C5C2=O)N)O

InChI

InChI=1S/C28H21N3O6/c1-36-28(35)31-20-13-12-19(30-15-7-9-17(10-8-15)37-16-5-3-2-4-6-16)23-24(20)26(33)22-18(29)11-14-21(32)25(22)27(23)34/h2-14,30,32H,29H2,1H3,(H,31,35)

InChIKey

MYYKTKYFWDMXSC-UHFFFAOYSA-N

Compound name

methyl N-[8-amino-5-hydroxy-9,10-dioxo-4-(4-phenoxyanilino)anthracen-1-yl]carbamate

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]+	496.15032	215.2
[M+Na]+	518.13226	221.2
[M-H]-	494.13576	225.0
[M+NH4]+	513.17686	221.6
[M+K]+	534.10620	217.2
[M+H-H2O]+	478.14030	203.4
[M+HCOO]-	540.14124	234.4
[M+CH3COO]-	554.15689	249.9
[M+Na-2H]-	516.11771	217.9
[M]+	495.14249	216.3
[M]-	495.14359	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.15032

215.2

[M+Na]+

518.13226

221.2

[M-H]-

494.13576

225.0

[M+NH4]+

513.17686

221.6

[M+K]+

534.10620

217.2

[M+H-H2O]+

478.14030

203.4

[M+HCOO]-

540.14124

234.4

[M+CH3COO]-

554.15689

249.9

[M+Na-2H]-

516.11771

217.9

[M]+

495.14249

216.3

[M]-

495.14359

216.3

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

Carbamic acid, (8-amino-9,10-dihydro-5-hydroxy-9,10-dioxo-4-((4-phenoxyphenyl)amino)-1-anthracenyl)-, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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