PubChemLite - C.i.solvent red 18 (C41H32N4O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C(C2=CC=CC=C2)C3=CC(=C(C=C3)N=NC4=C(C=CC5=CC=CC=C54)O)OC)N=NC6=CC7=CC=CC=C7C=C6O

InChI

InChI=1S/C41H32N4O4/c1-48-38-24-30(16-19-33(38)42-44-35-22-28-13-6-7-14-29(28)23-37(35)47)40(27-11-4-3-5-12-27)31-17-20-34(39(25-31)49-2)43-45-41-32-15-9-8-10-26(32)18-21-36(41)46/h3-25,40,46-47H,1-2H3

InChIKey

FRENQAOPFCZIIV-UHFFFAOYSA-N

Compound name

1-[[4-[[4-[(3-hydroxynaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-phenylmethyl]-2-methoxyphenyl]diazenyl]naphthalen-2-ol

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]+	645.24968	256.9
[M+Na]+	667.23162	260.7
[M-H]-	643.23512	274.3
[M+NH4]+	662.27622	257.1
[M+K]+	683.20556	255.9
[M+H-H2O]+	627.23966	239.0
[M+HCOO]-	689.24060	280.0
[M+CH3COO]-	703.25625	261.8
[M+Na-2H]-	665.21707	261.2
[M]+	644.24185	260.8
[M]-	644.24295	260.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

645.24968

256.9

[M+Na]+

667.23162

260.7

[M-H]-

643.23512

274.3

[M+NH4]+

662.27622

257.1

[M+K]+

683.20556

255.9

[M+H-H2O]+

627.23966

239.0

[M+HCOO]-

689.24060

280.0

[M+CH3COO]-

703.25625

261.8

[M+Na-2H]-

665.21707

261.2

[M]+

644.24185

260.8

[M]-

644.24295

260.8

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

C.i.solvent red 18

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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