CID 42890

Idarubicin

Structural Information

Molecular Formula
C26H27NO9
SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O
InChI
InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1
InChIKey
XDXDZDZNSLXDNA-TZNDIEGXSA-N
Compound name
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

2332
References

64468
Patents

497.16858 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.17586 214.9
[M+Na]+ 520.15780 220.5
[M-H]- 496.16130 218.6
[M+NH4]+ 515.20240 222.1
[M+K]+ 536.13174 219.1
[M+H-H2O]+ 480.16584 206.5
[M+HCOO]- 542.16678 218.6
[M+CH3COO]- 556.18243 245.3
[M+Na-2H]- 518.14325 213.2
[M]+ 497.16803 213.3
[M]- 497.16913 213.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.