PubChemLite - Vat brown 3 (C42H23N3O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NC2=CC=CC3=C2C(=O)C4=C(C3=O)C5=C(C=C4)C6=CC(=C7C(=C6N5)C(=O)C8=CC=CC=C8C7=O)NC(=O)C9=CC=CC=C9

InChI

InChI=1S/C42H23N3O6/c46-37-24-14-7-8-15-25(24)38(47)34-33(37)30(44-42(51)22-12-5-2-6-13-22)20-28-23-18-19-27-32(35(23)45-36(28)34)40(49)26-16-9-17-29(31(26)39(27)48)43-41(50)21-10-3-1-4-11-21/h1-20,45H,(H,43,50)(H,44,51)

InChIKey

AAKMSGQPNUGLAZ-UHFFFAOYSA-N

Compound name

N-(28-benzamido-6,13,19,26-tetraoxo-16-azaheptacyclo[15.12.0.02,15.05,14.07,12.018,27.020,25]nonacosa-1(29),2(15),3,5(14),7(12),8,10,17,20,22,24,27-dodecaen-8-yl)benzamide

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]+	666.16598	260.4
[M+Na]+	688.14792	281.1
[M+NH4]+	683.19252	266.7
[M+K]+	704.12186	270.6
[M-H]-	664.15142	270.4
[M+Na-2H]-	686.13337	267.7
[M]+	665.15815	266.6
[M]-	665.15925	266.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

666.16598

260.4

[M+Na]+

688.14792

281.1

[M+NH4]+

683.19252

266.7

[M+K]+

704.12186

270.6

[M-H]-

664.15142

270.4

[M+Na-2H]-

686.13337

267.7

[M]+

665.15815

266.6

[M]-

665.15925

266.6

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

Vat brown 3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe