CID 443832

Daunorubicinol

Structural Information

Molecular Formula
C27H31NO10
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](C)O)O)N)O
InChI
InChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/t10-,11-,14-,16-,17-,22+,27-/m0/s1
InChIKey
HJEZFVLKJYFNQW-PRFXOSGESA-N
Compound name
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(1S)-1-hydroxyethyl]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

83
References

441
Patents

529.1948 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.20208 223.3
[M+Na]+ 552.18402 228.0
[M-H]- 528.18752 225.6
[M+NH4]+ 547.22862 228.6
[M+K]+ 568.15796 227.9
[M+H-H2O]+ 512.19206 215.0
[M+HCOO]- 574.19300 224.9
[M+CH3COO]- 588.20865 251.2
[M+Na-2H]- 550.16947 220.6
[M]+ 529.19425 223.0
[M]- 529.19535 223.0
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