Spectrum FiehnLib000111 for 4-cholesten-3-one

Rating: (*)★(*)★(*)★(*)★(*)☆

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
440
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3
NYOXRYYXRWJDKP-UHFFFAOYSA-N
C27H44O
384.33921602799995
O=C1C=C2CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1

Mass Spectral Metadata

NameValue
1111324
major peak 2
1 MEOX
413.366
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
4.2002270420849435
0.7793971304642409