PubChemLite - 3,3-(4-(bis[2-(acetoxy)ethyl]amino)-benzylidene)bis-4-hydroxycoumarin (C33H29NO10)

Structural Information

Molecular Formula

SMILES

CC(=O)OCCN(CCOC(=O)C)C1=CC=C(C=C1)C(C2=C(C3=CC=CC=C3OC2=O)O)C4=C(C5=CC=CC=C5OC4=O)O

InChI

InChI=1S/C33H29NO10/c1-19(35)41-17-15-34(16-18-42-20(2)36)22-13-11-21(12-14-22)27(28-30(37)23-7-3-5-9-25(23)43-32(28)39)29-31(38)24-8-4-6-10-26(24)44-33(29)40/h3-14,27,37-38H,15-18H2,1-2H3

InChIKey

CIJNMLHACIYUFN-UHFFFAOYSA-N

Compound name

2-[N-(2-acetyloxyethyl)-4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]anilino]ethyl acetate

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]+	600.18642	243.5
[M+Na]+	622.16836	248.0
[M-H]-	598.17186	254.8
[M+NH4]+	617.21296	242.8
[M+K]+	638.14230	250.0
[M+H-H2O]+	582.17640	230.1
[M+HCOO]-	644.17734	257.9
[M+CH3COO]-	658.19299	263.8
[M+Na-2H]-	620.15381	243.6
[M]+	599.17859	254.3
[M]-	599.17969	254.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.18642

243.5

[M+Na]+

622.16836

248.0

[M-H]-

598.17186

254.8

[M+NH4]+

617.21296

242.8

[M+K]+

638.14230

250.0

[M+H-H2O]+

582.17640

230.1

[M+HCOO]-

644.17734

257.9

[M+CH3COO]-

658.19299

263.8

[M+Na-2H]-

620.15381

243.6

[M]+

599.17859

254.3

[M]-

599.17969

254.3

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-(acetoxy)ethyl]amino)-benzylidene)bis-4-hydroxycoumarin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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