PubChemLite - Vat violet 1 (C34H14Cl2O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=C(C=C4C5=C6C(=CC(=C7C6=C(C=C5)C(=O)C8=CC=CC=C87)Cl)C9=C4C3=C(C2=O)C=C9)Cl

InChI

InChI=1S/C34H14Cl2O2/c35-25-13-23-18-10-12-22-32-28(18)24(14-26(36)30(32)16-6-2-4-8-20(16)34(22)38)17-9-11-21-31(27(17)23)29(25)15-5-1-3-7-19(15)33(21)37/h1-14H

InChIKey

KOTVVDDZWMCZBT-UHFFFAOYSA-N

Compound name

19,33-dichlorononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.021,26.028,32]tetratriaconta-1(31),2(34),3(16),4(13),5(33),6,8,10,14,17,19,21,23,25,28(32),29-hexadecaene-12,27-dione

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]+	525.04438	219.2
[M+Na]+	547.02632	230.3
[M-H]-	523.02982	225.4
[M+NH4]+	542.07092	232.8
[M+K]+	563.00026	221.4
[M+H-H2O]+	507.03436	203.8
[M+HCOO]-	569.03530	220.1
[M+CH3COO]-	583.05095	225.6
[M+Na-2H]-	545.01177	225.1
[M]+	524.03655	228.5
[M]-	524.03765	228.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.04438

219.2

[M+Na]+

547.02632

230.3

[M-H]-

523.02982

225.4

[M+NH4]+

542.07092

232.8

[M+K]+

563.00026

221.4

[M+H-H2O]+

507.03436

203.8

[M+HCOO]-

569.03530

220.1

[M+CH3COO]-

583.05095

225.6

[M+Na-2H]-

545.01177

225.1

[M]+

524.03655

228.5

[M]-

524.03765

228.5

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

Vat violet 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe