CID 83970

Doxorubicinol

Structural Information

Molecular Formula
C27H31NO11
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=C(C4=O)C(=CC=C5)OC)O)([C@H](CO)O)O)N)O
InChI
InChI=1S/C27H31NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15-17,22,29-31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,16-,17-,22+,27-/m0/s1
InChIKey
NKZRZOVSJNSBFR-FEMMEMONSA-N
Compound name
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-[(1S)-1,2-dihydroxyethyl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

181
References

442
Patents

545.1897 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.19698 225.1
[M+Na]+ 568.17892 228.9
[M-H]- 544.18242 226.0
[M+NH4]+ 563.22352 228.9
[M+K]+ 584.15286 229.3
[M+H-H2O]+ 528.18696 216.8
[M+HCOO]- 590.18790 225.3
[M+CH3COO]- 604.20355 252.4
[M+Na-2H]- 566.16437 247.3
[M]+ 545.18915 236.0
[M]- 545.19025 236.0
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.