CID 498165

N,n-diethyldaunorubicin

Structural Information

Molecular Formula
C31H37NO10
SMILES
CCN(CC)[C@H]1C[C@@H](O[C@H]([C@H]1O)C)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O
InChI
InChI=1S/C31H37NO10/c1-6-32(7-2)18-11-21(41-14(3)26(18)34)42-20-13-31(39,15(4)33)12-17-23(20)30(38)25-24(28(17)36)27(35)16-9-8-10-19(40-5)22(16)29(25)37/h8-10,14,18,20-21,26,34,36,38-39H,6-7,11-13H2,1-5H3/t14-,18-,20-,21-,26+,31-/m0/s1
InChIKey
FJOIDHYFPHMBST-XGGCRALDSA-N
Compound name
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-(diethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

583.24176 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.24904 235.5
[M+Na]+ 606.23098 238.9
[M-H]- 582.23448 239.9
[M+NH4]+ 601.27558 239.7
[M+K]+ 622.20492 239.8
[M+H-H2O]+ 566.23902 226.2
[M+HCOO]- 628.23996 238.4
[M+CH3COO]- 642.25561 266.1
[M+Na-2H]- 604.21643 231.7
[M]+ 583.24121 238.9
[M]- 583.24231 238.9
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.