70209-96-0 (C26H24ClN3O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1CNC(=O)CCl)C)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)C

InChI

InChI=1S/C26H24ClN3O6S/c1-12-8-13(2)24(14(3)17(12)11-29-20(31)10-27)30-18-9-19(37(34,35)36)23(28)22-21(18)25(32)15-6-4-5-7-16(15)26(22)33/h4-9,30H,10-11,28H2,1-3H3,(H,29,31)(H,34,35,36)

InChIKey

IIJAXPKALFFRPV-UHFFFAOYSA-N

Compound name

1-amino-4-[3-[[(2-chloroacetyl)amino]methyl]-2,4,6-trimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid

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]+	542.114676	224.8
[M+Na]+	564.096618	232.8
[M-H]-	540.100124	231.5
[M+NH4]+	559.141223	231.8
[M+K]+	580.070558	227.1
[M+H-H2O]+	524.104660	217.4
[M+HCOO]-	586.105601	233.0
[M+CH3COO]-	600.121251	257.1
[M+Na-2H]-	562.082066	225.4
[M]+	541.10685142	231.9
[M]-	541.10794858	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.114676

224.8

[M+Na]+

564.096618

232.8

[M-H]-

540.100124

231.5

[M+NH4]+

559.141223

231.8

[M+K]+

580.070558

227.1

[M+H-H2O]+

524.104660

217.4

[M+HCOO]-

586.105601

233.0

[M+CH3COO]-

600.121251

257.1

[M+Na-2H]-

562.082066

225.4

[M]+

541.10685142

231.9

[M]-

541.10794858

231.9

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

70209-96-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe