CID 126803

Mitoxantrone carboxylic acid

Structural Information

Molecular Formula
C22H26N4O7
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

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.18015 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.187426 198.6
[M+Na]+ 481.169368 201.7
[M-H]- 457.172874 198.1
[M+NH4]+ 476.213973 205.2
[M+K]+ 497.143308 198.3
[M+H-H2O]+ 441.177410 190.1
[M+HCOO]- 503.178351 215.0
[M+CH3COO]- 517.194001 242.6
[M+Na-2H]- 479.154816 201.3
[M]+ 458.17960142 199.2
[M]- 458.18069858 199.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe