Mitoxantrone carboxylic acid (C22H26N4O7)

Structural Information

Molecular Formula

SMILES

C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCC(=O)O

InChI

InChI=1S/C22H26N4O7/c27-10-9-23-5-7-25-12-1-2-13(26-8-6-24-11-16(30)31)18-17(12)21(32)19-14(28)3-4-15(29)20(19)22(18)33/h1-4,23-29H,5-11H2,(H,30,31)

InChIKey

ATIAHAUGEJHHNT-UHFFFAOYSA-N

Compound name

2-[2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]-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]+	459.18743	198.6
[M+Na]+	481.16937	201.7
[M-H]-	457.17287	198.1
[M+NH4]+	476.21397	205.2
[M+K]+	497.14331	198.3
[M+H-H2O]+	441.17741	190.1
[M+HCOO]-	503.17835	215.0
[M+CH3COO]-	517.19400	242.6
[M+Na-2H]-	479.15482	201.3
[M]+	458.17960	199.2
[M]-	458.18070	199.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.18743

198.6

[M+Na]+

481.16937

201.7

[M-H]-

457.17287

198.1

[M+NH4]+

476.21397

205.2

[M+K]+

497.14331

198.3

[M+H-H2O]+

441.17741

190.1

[M+HCOO]-

503.17835

215.0

[M+CH3COO]-

517.19400

242.6

[M+Na-2H]-

479.15482

201.3

[M]+

458.17960

199.2

[M]-

458.18070

199.2

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

Mitoxantrone carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe