CID 118704579

4-demethoxy-3'-deamino-3'-hydroxydoxorubicin

Structural Information

Molecular Formula
C27H28O11
SMILES
C[C@H]1[C@@H]([C@H](C[C@](O1)(C)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)CO)O)O)O
InChI
InChI=1S/C27H28O11/c1-11-21(31)15(29)8-26(2,37-11)38-16-9-27(36,17(30)10-28)7-14-18(16)25(35)20-19(24(14)34)22(32)12-5-3-4-6-13(12)23(20)33/h3-6,11,15-16,21,28-29,31,34-36H,7-10H2,1-2H3/t11-,15-,16-,21-,26-,27-/m0/s1
InChIKey
SFFAFHINPITXIC-ABZMEQTASA-N
Compound name
(7S,9S)-7-[(2R,4S,5R,6S)-4,5-dihydroxy-2,6-dimethyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

528.16315 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.17043 219.5
[M+Na]+ 551.15237 225.0
[M-H]- 527.15587 221.0
[M+NH4]+ 546.19697 226.3
[M+K]+ 567.12631 224.7
[M+H-H2O]+ 511.16041 211.6
[M+HCOO]- 573.16135 219.5
[M+CH3COO]- 587.17700 244.1
[M+Na-2H]- 549.13782 219.3
[M]+ 528.16260 220.0
[M]- 528.16370 220.0
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

No patent data available for this compound.