70224-87-2 (C25H24N2O6S)

Structural Information

Molecular Formula

SMILES

CC(C)NC1=C2C(=C(C=C1)NC3=C(C(=CC=C3)S(=O)(=O)O)COC)C(=O)C4=CC=CC=C4C2=O

InChI

InChI=1S/C25H24N2O6S/c1-14(2)26-19-11-12-20(23-22(19)24(28)15-7-4-5-8-16(15)25(23)29)27-18-9-6-10-21(34(30,31)32)17(18)13-33-3/h4-12,14,26-27H,13H2,1-3H3,(H,30,31,32)

InChIKey

MJECXTDJKWZAJP-UHFFFAOYSA-N

Compound name

3-[[9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]-2-(methoxymethyl)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]+	481.142776	209.8
[M+Na]+	503.124718	216.0
[M-H]-	479.128224	216.3
[M+NH4]+	498.169323	218.2
[M+K]+	519.098658	211.5
[M+H-H2O]+	463.132760	200.9
[M+HCOO]-	525.133701	222.3
[M+CH3COO]-	539.149351	242.7
[M+Na-2H]-	501.110166	213.2
[M]+	480.13495142	215.1
[M]-	480.13604858	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.142776

209.8

[M+Na]+

503.124718

216.0

[M-H]-

479.128224

216.3

[M+NH4]+

498.169323

218.2

[M+K]+

519.098658

211.5

[M+H-H2O]+

463.132760

200.9

[M+HCOO]-

525.133701

222.3

[M+CH3COO]-

539.149351

242.7

[M+Na-2H]-

501.110166

213.2

[M]+

480.13495142

215.1

[M]-

480.13604858

215.1

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

70224-87-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe