Mitoxantrone dicarboxylic acid (C22H24N4O8)

Structural Information

Molecular Formula

SMILES

C1=CC(=C2C(=C1NCCNCC(=O)O)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCC(=O)O

InChI

InChI=1S/C22H24N4O8/c27-13-3-4-14(28)20-19(13)21(33)17-11(25-7-5-23-9-15(29)30)1-2-12(18(17)22(20)34)26-8-6-24-10-16(31)32/h1-4,23-28H,5-10H2,(H,29,30)(H,31,32)

InChIKey

DDEBCPLFRUBTMM-UHFFFAOYSA-N

Compound name

2-[2-[[4-[2-(carboxymethylamino)ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethylamino]acetic 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]+	473.16670	200.1
[M+Na]+	495.14864	202.8
[M-H]-	471.15214	199.7
[M+NH4]+	490.19324	205.8
[M+K]+	511.12258	200.6
[M+H-H2O]+	455.15668	191.7
[M+HCOO]-	517.15762	215.9
[M+CH3COO]-	531.17327	245.7
[M+Na-2H]-	493.13409	202.0
[M]+	472.15887	200.9
[M]-	472.15997	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.16670

200.1

[M+Na]+

495.14864

202.8

[M-H]-

471.15214

199.7

[M+NH4]+

490.19324

205.8

[M+K]+

511.12258

200.6

[M+H-H2O]+

455.15668

191.7

[M+HCOO]-

517.15762

215.9

[M+CH3COO]-

531.17327

245.7

[M+Na-2H]-

493.13409

202.0

[M]+

472.15887

200.9

[M]-

472.15997

200.9

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

Mitoxantrone dicarboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe