Spectrum FiehnHILIC001269 for Irbesartan

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
YOSHYTLCDANDAN-UHFFFAOYSA-N
C25H28N6O
428.232459516
O=C1N(C(=NC12CCCC2)CCCC)CC3=CC=C(C=C3)C4=CC=CC=C4C=5N=NNN5
InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)

Mass Spectral Metadata

NameValue
M + 0
125
1.164367
negative
HCD (NCE 20-30-40%)
LC-ESI-QFT
Thermo Q Exactive HF
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.1065259025174026
0.3634481023384476
427.2246
[M-H]-
1.365829589415162 ppm
-5.835160000060569E-4 Da