Spectrum FiehnLib000475 for cerotinic aci

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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
10469
InChI=1S/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28)
XMHIUKTWLZUKEX-UHFFFAOYSA-N
C26H52O2
396.396730904
O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCC

Mass Spectral Metadata

NameValue
060118bylcs29
1031902
1 TMS
468.436
MS1
Leco Pegasus IV
GC-EI-TOF
250C
230C
-70 eV
80-500 Da
Restek Corporation Rtx-5Sil MS (30 m length x 0.25 mm internal diameter with 0.25 µm film made of 95% dimethyl/5%diphenylpolysiloxane)
10m
helium
50-330°C
1 mL min-1
0.5 µL
25 splitless time into a multi-baffled glass liner
50°C ramped to 250°C by 12°C s-1
50°C for 1 min, then ramped at 20°C min-1 to 330°C, held constant for 5 min.
1800 V
positive
3.2172148093444166
0.6482602315873687