Spectrum EMBL-MCF_spec343019 for Hyodeoxycholic acid

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
392.29265976
9963687
InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20?,21+,23-,24-/m1/s1
DGABKXLVXPYZII-CDONHWFASA-N
C24H40O4
392.29265976
O=C(O)CCC(C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C

Mass Spectral Metadata

NameValue
Lipid_Std_mix_neg_82_99.mzML
83: Hyodeoxycholic acid
1.5321345
spec343019
890
40.0 eV
Ascentis C18 (10cmx 2.1mm; 2.7uM)
LIP_NI
10mM Ammonium acetate in Isopropanol:ACN (90:10)(A), 10mM Ammonium acetate in Water:ACN (60:40) (B)
40.0
Thermo Q-Exactive Plus
LC-ESI-QFT
MS2
Prasad Phapale
negative
0.18925354706331868
0.06988553867512874
391.285872738901
1.2496717491145177 ppm
4.88978900989423E-4 Da