PubChemLite - Vat brown 1 (C42H18N2O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)C5=C6C7=C(C8=C(C=C7)C(=O)C9=CC=CC=C9C8=O)NC6=C1C(=C5N4)C(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C42H18N2O6/c45-37-17-7-1-3-9-19(17)39(47)29-25(37)15-13-23-27-28-24-14-16-26-30(40(48)20-10-4-2-8-18(20)38(26)46)34(24)44-36(28)32-31(35(27)43-33(23)29)41(49)21-11-5-6-12-22(21)42(32)50/h1-16,43-44H

InChIKey

DCYIADGZPJOOFN-UHFFFAOYSA-N

Compound name

17,30-diazaundecacyclo[27.15.0.02,18.03,16.06,15.08,13.019,28.021,26.031,44.032,41.034,39]tetratetraconta-1,3(16),4,6(15),8,10,12,18,21,23,25,28,31(44),32(41),34,36,38,42-octadecaene-7,14,20,27,33,40-hexone

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]+	647.12378	242.4
[M+Na]+	669.10572	255.3
[M-H]-	645.10922	253.1
[M+NH4]+	664.15032	249.5
[M+K]+	685.07966	247.6
[M+H-H2O]+	629.11376	227.0
[M+HCOO]-	691.11470	252.2
[M+CH3COO]-	705.13035	247.9
[M+Na-2H]-	667.09117	245.5
[M]+	646.11595	251.9
[M]-	646.11705	251.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

647.12378

242.4

[M+Na]+

669.10572

255.3

[M-H]-

645.10922

253.1

[M+NH4]+

664.15032

249.5

[M+K]+

685.07966

247.6

[M+H-H2O]+

629.11376

227.0

[M+HCOO]-

691.11470

252.2

[M+CH3COO]-

705.13035

247.9

[M+Na-2H]-

667.09117

245.5

[M]+

646.11595

251.9

[M]-

646.11705

251.9

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

Vat brown 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe