CID 14758562

10-hydroxy-13-deoxydaunorubicin

Structural Information

Molecular Formula
C27H31NO10
SMILES
CC[C@]1(C[C@@H](C2=C([C@H]1O)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O
InChI
InChI=1S/C27H31NO10/c1-4-27(35)9-14(38-15-8-12(28)21(29)10(2)37-15)17-20(26(27)34)25(33)18-19(24(17)32)23(31)16-11(22(18)30)6-5-7-13(16)36-3/h5-7,10,12,14-15,21,26,29,32-35H,4,8-9,28H2,1-3H3/t10-,12-,14-,15-,21+,26+,27+/m0/s1
InChIKey
CCPABUFJGOJNIN-RNULISHGSA-N
Compound name
(7S,9R,10R)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-6,9,10,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.1948 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.20208 224.9
[M+Na]+ 552.18402 230.7
[M-H]- 528.18752 227.5
[M+NH4]+ 547.22862 230.5
[M+K]+ 568.15796 230.0
[M+H-H2O]+ 512.19206 216.3
[M+HCOO]- 574.19300 227.3
[M+CH3COO]- 588.20865 251.7
[M+Na-2H]- 550.16947 222.4
[M]+ 529.19425 225.5
[M]- 529.19535 225.5
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.