Spectrum VF-NPL-QEHF005486 for methyl chlorogenate

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  • 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/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1
C17H20O9
368.11073222
O=C(OC1CC(O)(C(=O)OC)CC(O)C1O)C=CC2=CC=C(O)C(O)=C2
MZNIJRAPCCELQX-AWOKGZDASA-N

Mass Spectral Metadata

NameValue
13
45HCD
MX_C2_339_p02_B09_POS_QEHF_1552.raw
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
2.8979978325404985
0.5186806619360768
391.0999450683594
[M+Na]+
1.4245761157994365 ppm
-5.571516406348564E-4 Da