PubChemLite - Vat blue 14 (C29H14ClNO4)

Structural Information

Molecular Formula

SMILES

C1C2=CC3=CC4=C(CC3=NC2=CC5=C1C(=O)C6=CC=CC=C6C5=O)C(=O)C7=C(C4=O)C(=CC=C7)Cl

InChI

InChI=1S/C29H14ClNO4/c30-22-7-3-6-17-25(22)29(35)19-10-14-8-13-9-18-20(11-23(13)31-24(14)12-21(19)28(17)34)27(33)16-5-2-1-4-15(16)26(18)32/h1-8,10-11H,9,12H2

InChIKey

NHAKKGRAHSSERD-UHFFFAOYSA-N

Compound name

23-chloro-2-azaheptacyclo[16.12.0.03,16.05,14.07,12.020,29.022,27]triaconta-1,3,5(14),7,9,11,16,18,20(29),22(27),23,25-dodecaene-6,13,21,28-tetrone

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]+	476.06841	212.4
[M+Na]+	498.05035	234.0
[M+NH4]+	493.09495	222.6
[M+K]+	514.02429	221.2
[M-H]-	474.05385	219.1
[M+Na-2H]-	496.03580	217.2
[M]+	475.06058	218.2
[M]-	475.06168	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.06841

212.4

[M+Na]+

498.05035

234.0

[M+NH4]+

493.09495

222.6

[M+K]+

514.02429

221.2

[M-H]-

474.05385

219.1

[M+Na-2H]-

496.03580

217.2

[M]+

475.06058

218.2

[M]-

475.06168

218.2

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

Vat blue 14

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe