CID 474312

N,n-dimethyldoxorubicin

Structural Information

Molecular Formula
C29H33NO11
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(=O)CO)O)N(C)C)O
InChI
InChI=1S/C29H33NO11/c1-12-24(33)15(30(2)3)8-19(40-12)41-17-10-29(38,18(32)11-31)9-14-21(17)28(37)23-22(26(14)35)25(34)13-6-5-7-16(39-4)20(13)27(23)36/h5-7,12,15,17,19,24,31,33,35,37-38H,8-11H2,1-4H3/t12-,15-,17-,19-,24+,29-/m0/s1
InChIKey
DJEFXYVVRUAFEB-KYZOVJJKSA-N
Compound name
(7S,9S)-7-[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

3
Patents

571.2054 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.21268 229.0
[M+Na]+ 594.19462 232.5
[M-H]- 570.19812 232.5
[M+NH4]+ 589.23922 233.0
[M+K]+ 610.16856 234.3
[M+H-H2O]+ 554.20266 220.2
[M+HCOO]- 616.20360 231.3
[M+CH3COO]- 630.21925 261.6
[M+Na-2H]- 592.18007 226.4
[M]+ 571.20485 231.8
[M]- 571.20595 231.8
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