Spectrum LU034306 for Melengestrol acetate

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
InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3/t19-,20+,22+,23-,24+,25+/m1/s1
UDKABVSQKJNZBH-DWNQPYOZSA-N
C25H32O4
396.230059504
O=C(OC1(C(=O)C)C(=C)CC2C3C=C(C4=CC(=O)CCC4(C)C3CCC21C)C)C

Mass Spectral Metadata

NameValue
LU034306
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
396.2301
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
90
17500
Acquity BEH C18 1.7um, 2.1x150mm (Waters)
90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
0.20 mL/min
18.605 min
0.1% formic acid
methanol
3273306.5625
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
positive
4.050986070027186
0.891640596563527
397.2373
[M+H]+
1.8364438585996854 ppm
-7.295039999917208E-4 Da