PubChemLite - 3,3-(4-(bis-(2-(4-methylbenzoyloxy)-ethyl)-amino)-benzylidene)-bis-4-hydroxycoumarin (C45H37NO10)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=O)OCCN(CCOC(=O)C2=CC=C(C=C2)C)C3=CC=C(C=C3)C(C4=C(C5=CC=CC=C5OC4=O)O)C6=C(C7=CC=CC=C7OC6=O)O

InChI

InChI=1S/C45H37NO10/c1-27-11-15-30(16-12-27)42(49)53-25-23-46(24-26-54-43(50)31-17-13-28(2)14-18-31)32-21-19-29(20-22-32)37(38-40(47)33-7-3-5-9-35(33)55-44(38)51)39-41(48)34-8-4-6-10-36(34)56-45(39)52/h3-22,37,47-48H,23-26H2,1-2H3

InChIKey

XUCGKCPVJIVIDB-UHFFFAOYSA-N

Compound name

2-[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]-N-[2-(4-methylbenzoyl)oxyethyl]anilino]ethyl 4-methylbenzoate

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]+	752.24904	281.3
[M+Na]+	774.23098	282.7
[M-H]-	750.23448	296.7
[M+NH4]+	769.27558	272.8
[M+K]+	790.20492	285.1
[M+H-H2O]+	734.23902	263.6
[M+HCOO]-	796.23996	292.1
[M+CH3COO]-	810.25561	283.2
[M+Na-2H]-	772.21643	278.2
[M]+	751.24121	289.3
[M]-	751.24231	289.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

752.24904

281.3

[M+Na]+

774.23098

282.7

[M-H]-

750.23448

296.7

[M+NH4]+

769.27558

272.8

[M+K]+

790.20492

285.1

[M+H-H2O]+

734.23902

263.6

[M+HCOO]-

796.23996

292.1

[M+CH3COO]-

810.25561

283.2

[M+Na-2H]-

772.21643

278.2

[M]+

751.24121

289.3

[M]-

751.24231

289.3

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

3,3-(4-(bis-(2-(4-methylbenzoyloxy)-ethyl)-amino)-benzylidene)-bis-4-hydroxycoumarin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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