PubChemLite - Vat orange 11 (C42H18N2O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)C5=C(N4)C6=C(C=C5)C(=O)C7=C(C6=O)C=CC8=C7NC9=C8C=CC1=C9C(=O)C2=CC=CC=C2C1=O

InChI

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

InChIKey

CVWSULASWLZVCH-UHFFFAOYSA-N

Compound name

5,27-diazaundecacyclo[23.19.0.03,23.04,20.06,19.07,16.09,14.026,42.028,41.029,38.031,36]tetratetraconta-1(25),3(23),4(20),6(19),7(16),9,11,13,17,21,26(42),28(41),29(38),31,33,35,39,43-octadecaene-2,8,15,24,30,37-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 orange 11

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe