PubChemLite - Einecs 267-225-6 (C39H34N4O7S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C(=C1CNC(=O)C2=CC=CC=C2)C)NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)O)C)CNC(=O)C6=CC=CC=C6

InChI

InChI=1S/C39H34N4O7S/c1-21-28(19-41-38(46)24-12-6-4-7-13-24)22(2)35(23(3)29(21)20-42-39(47)25-14-8-5-9-15-25)43-30-18-31(51(48,49)50)34(40)33-32(30)36(44)26-16-10-11-17-27(26)37(33)45/h4-18,43H,19-20,40H2,1-3H3,(H,41,46)(H,42,47)(H,48,49,50)

InChIKey

LHFQDBPFCQFABK-UHFFFAOYSA-N

Compound name

1-amino-4-[3,5-bis(benzamidomethyl)-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]+	703.22212	263.6
[M+Na]+	725.20406	265.7
[M-H]-	701.20756	274.1
[M+NH4]+	720.24866	260.7
[M+K]+	741.17800	262.3
[M+H-H2O]+	685.21210	250.7
[M+HCOO]-	747.21304	273.5
[M+CH3COO]-	761.22869	291.7
[M+Na-2H]-	723.18951	264.4
[M]+	702.21429	266.4
[M]-	702.21539	266.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

703.22212

263.6

[M+Na]+

725.20406

265.7

[M-H]-

701.20756

274.1

[M+NH4]+

720.24866

260.7

[M+K]+

741.17800

262.3

[M+H-H2O]+

685.21210

250.7

[M+HCOO]-

747.21304

273.5

[M+CH3COO]-

761.22869

291.7

[M+Na-2H]-

723.18951

264.4

[M]+

702.21429

266.4

[M]-

702.21539

266.4

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

Einecs 267-225-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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