Spectrum FiehnHILIC002007 for Indinavir

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
CBVCZFGXHXORBI-PXQQMZJSSA-N
C36H47N5O4
613.3628049839999
OC(=NC1C=2C=CC=CC2CC1O)C(CC=3C=CC=CC3)CC(O)CN4CCN(CC=5C=NC=CC5)CC4C(O)=NC(C)(C)C
InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1

Mass Spectral Metadata

NameValue
M + 0
15 eV
2.46665
positive
231
35 eV
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
2.5638290172358253
0.486218325786122
614.3704
[M+H]+
0.6103549257980909 ppm
-3.7498399990454345E-4 Da