PubChemLite - Cromophtal yellow agr (C37H21N5O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=NC(=NC(=N2)NC3=CC=CC4=C3C(=O)C5=CC=CC=C5C4=O)NC6=CC=CC7=C6C(=O)C8=CC=CC=C8C7=O

InChI

InChI=1S/C37H21N5O4/c43-31-21-12-4-6-14-23(21)33(45)29-25(31)16-8-18-27(29)38-36-40-35(20-10-2-1-3-11-20)41-37(42-36)39-28-19-9-17-26-30(28)34(46)24-15-7-5-13-22(24)32(26)44/h1-19H,(H2,38,39,40,41,42)

InChIKey

MVIFQPPFCHUSIH-UHFFFAOYSA-N

Compound name

1-[[4-[(9,10-dioxoanthracen-1-yl)amino]-6-phenyl-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione

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]+	600.16664	243.5
[M+Na]+	622.14858	250.2
[M-H]-	598.15208	254.0
[M+NH4]+	617.19318	242.7
[M+K]+	638.12252	241.1
[M+H-H2O]+	582.15662	224.8
[M+HCOO]-	644.15756	254.5
[M+CH3COO]-	658.17321	247.0
[M+Na-2H]-	620.13403	248.1
[M]+	599.15881	241.6
[M]-	599.15991	241.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.16664

243.5

[M+Na]+

622.14858

250.2

[M-H]-

598.15208

254.0

[M+NH4]+

617.19318

242.7

[M+K]+

638.12252

241.1

[M+H-H2O]+

582.15662

224.8

[M+HCOO]-

644.15756

254.5

[M+CH3COO]-

658.17321

247.0

[M+Na-2H]-

620.13403

248.1

[M]+

599.15881

241.6

[M]-

599.15991

241.6

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

Cromophtal yellow agr

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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