Spectrum VF-NPL-QEHF005493 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
65HCD
MX_C2_339_p02_B09_POS_QEHF_1556.raw
13
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.9051395621267573
0.682679496263892
386.1445617675781
[M+NH4]+
12.302264209400677 ppm
-0.004750452421887985 Da