PubChemLite - 71195-66-9 (C28H22N2O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)NC2=C3C(=C(C=C2)NC4=C(C=C(C=C4)C)S(=O)(=O)O)C(=O)C5=CC=CC=C5C3=O

InChI

InChI=1S/C28H22N2O5S/c1-16-7-10-18(11-8-16)29-22-13-14-23(30-21-12-9-17(2)15-24(21)36(33,34)35)26-25(22)27(31)19-5-3-4-6-20(19)28(26)32/h3-15,29-30H,1-2H3,(H,33,34,35)

InChIKey

IQRCVAPSMQUDDE-UHFFFAOYSA-N

Compound name

5-methyl-2-[[4-(4-methylanilino)-9,10-dioxoanthracen-1-yl]amino]benzenesulfonic 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]+	499.13222	216.9
[M+Na]+	521.11416	224.6
[M-H]-	497.11766	226.7
[M+NH4]+	516.15876	224.4
[M+K]+	537.08810	218.1
[M+H-H2O]+	481.12220	206.5
[M+HCOO]-	543.12314	230.4
[M+CH3COO]-	557.13879	224.5
[M+Na-2H]-	519.09961	221.1
[M]+	498.12439	220.0
[M]-	498.12549	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.13222

216.9

[M+Na]+

521.11416

224.6

[M-H]-

497.11766

226.7

[M+NH4]+

516.15876

224.4

[M+K]+

537.08810

218.1

[M+H-H2O]+

481.12220

206.5

[M+HCOO]-

543.12314

230.4

[M+CH3COO]-

557.13879

224.5

[M+Na-2H]-

519.09961

221.1

[M]+

498.12439

220.0

[M]-

498.12549

220.0

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

71195-66-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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