Spectrum VF-NPL-QEHF003439 for DAUNORUBICIN

Rating: (*)★(*)★(*)★(*)★(*)☆
  • Originally submitted to the Vaniya/Fiehn Natural Products Library

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1
C27H29NO10
527.1791461280001
O=C1C=2C=CC=C(OC)C2C(=O)C=3C(O)=C4C(=C(O)C13)CC(O)(C(=O)C)CC4OC5OC(C)C(O)C(N)C5
STQGQHZAVUOBTE-VGBVRHCVSA-N

Mass Spectral Metadata

NameValue
35HCD
NP_C1_92_p9_F08_POS_QEHF_242.raw
19
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
1.810532431944846
0.3211100645711574
528.1864013671875
[M+H]+
1.3532359233794653 ppm
-7.147608125706029E-4 Da