Spectrum FiehnHILIC002394 for Tyr-Tyr-Tyr

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  • 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
RMRFSFXLFWWAJZ-UHFFFAOYSA-N
C27H29N3O7
507.20055026800003
O=C(O)C(N=C(O)C(N=C(O)C(N)CC1=CC=C(O)C=C1)CC2=CC=C(O)C=C2)CC3=CC=C(O)C=C3
InChI=1S/C27H29N3O7/c28-22(13-16-1-7-19(31)8-2-16)25(34)29-23(14-17-3-9-20(32)10-4-17)26(35)30-24(27(36)37)15-18-5-11-21(33)12-6-18/h1-12,22-24,31-33H,13-15,28H2,(H,29,34)(H,30,35)(H,36,37)

Mass Spectral Metadata

NameValue
M + 0
670
15 eV
positive
6.742333
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)
1.3942938220798216
0.5814656869700006
508.2074
[M+H]+
2.204352002789425 ppm
-0.0011202680000224063 Da