CID 10256356

11-deoxydoxorubicin

Structural Information

Molecular Formula
C27H29NO10
SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)(C(=O)CO)O)N)O
InChI
InChI=1S/C27H29NO10/c1-11-23(31)15(28)7-19(37-11)38-17-9-27(35,18(30)10-29)8-12-6-14-22(25(33)20(12)17)26(34)21-13(24(14)32)4-3-5-16(21)36-2/h3-6,11,15,17,19,23,29,31,33,35H,7-10,28H2,1-2H3/t11-,15-,17-,19-,23+,27-/m0/s1
InChIKey
JBVCUZWDGRKRKU-CYMFRXPCSA-N
Compound name
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

527.17914 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.18642 220.7
[M+Na]+ 550.16836 225.2
[M-H]- 526.17186 223.9
[M+NH4]+ 545.21296 226.3
[M+K]+ 566.14230 224.9
[M+H-H2O]+ 510.17640 211.8
[M+HCOO]- 572.17734 224.0
[M+CH3COO]- 586.19299 250.6
[M+Na-2H]- 548.15381 219.0
[M]+ 527.17859 220.7
[M]- 527.17969 220.7
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.