PubChemLite - Nsc647087 (C29H23NO8)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CC=CC=C1NC(=O)C(=O)CC(=O)CC(C2=CC=CC=C2)C3=C(C4=CC=CC=C4OC3=O)O

InChI

InChI=1S/C29H23NO8/c1-37-28(35)19-11-5-7-13-22(19)30-27(34)23(32)16-18(31)15-21(17-9-3-2-4-10-17)25-26(33)20-12-6-8-14-24(20)38-29(25)36/h2-14,21,33H,15-16H2,1H3,(H,30,34)

InChIKey

HLWSVCPTGYDDBK-UHFFFAOYSA-N

Compound name

methyl 2-[[6-(4-hydroxy-2-oxochromen-3-yl)-2,4-dioxo-6-phenylhexanoyl]amino]benzoate

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]+	514.14968	220.0
[M+Na]+	536.13162	222.7
[M-H]-	512.13512	229.1
[M+NH4]+	531.17622	222.8
[M+K]+	552.10556	221.9
[M+H-H2O]+	496.13966	208.6
[M+HCOO]-	558.14060	235.5
[M+CH3COO]-	572.15625	245.6
[M+Na-2H]-	534.11707	218.7
[M]+	513.14185	224.1
[M]-	513.14295	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.14968

220.0

[M+Na]+

536.13162

222.7

[M-H]-

512.13512

229.1

[M+NH4]+

531.17622

222.8

[M+K]+

552.10556

221.9

[M+H-H2O]+

496.13966

208.6

[M+HCOO]-

558.14060

235.5

[M+CH3COO]-

572.15625

245.6

[M+Na-2H]-

534.11707

218.7

[M]+

513.14185

224.1

[M]-

513.14295

224.1

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

Nsc647087

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe