Spectrum FiehnHILIC002168 for Naltrindole

Rating: (*)★(*)★(*)★(*)★(*)★
  • Originally submitted to the Fiehn Lab HILIC 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
C26H26N2O3
414.19434269199996
OC1=CC=C2C3=C1OC4C=5NC=6C=CC=CC6C5CC7(O)C(N(CCC347)CC8CC8)C2
InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20?,24-,25-,26+/m0/s1
WIYUZYBFCWCCQJ-OOGIKFLQSA-N

Mass Spectral Metadata

NameValue
SCIEX TripleTOF 6600
M + 0
15 eV
positive
496
4.443316
35 eV
LC-ESI-QTOF
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
2.3185662821633546
0.4432265609421594
415.203
[M+H]+
1.6553541280060338 ppm
6.873080000104892E-4 Da