Spectrum VF-NPL-QEHF003240 for ESTRIOL

Rating: (*)★(*)★(*)★(*)★(*)☆
  • Originally submitted to the Vaniya/Fiehn Natural Products 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
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1
C18H24O3
288.17254462799997
OC1=CC=C2C(=C1)CCC3C2CCC4(C)C(O)C(O)CC34
PROQIPRRNZUXQM-ZXXIGWHRSA-N

Mass Spectral Metadata

NameValue
65HCD
NP_C1_48_p9_H09_NEG_QEHF_130.raw
10
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.185331615049213
0.41775688006326106
287.1652526855469
[M-H]-
0.05551665096783857 ppm
-1.5942453103434673E-5 Da