Spectrum CCMSLIB00000081485 for Centratherin

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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
71939-83-8
InChI=1S/C20H22O7/c1-5-10(2)18(23)26-15-8-20(4)16(22)7-13(27-20)12(9-21)6-14-17(15)11(3)19(24)25-14/h5-7,14-15,17,21H,3,8-9H2,1-2,4H3/b10-5-,12-6-/t14-,15+,17+,20-/m1/s1
C20H22O7
374.136553044
O=C(OC1CC2(OC(=CC2=O)C(=CC3OC(=O)C(=C)C31)CO)C)C(=CC)C
BMVJFNLJSZHNNS-YUDFMKBLSA-N

Mass Spectral Metadata

NameValue
DI-ESI
Isolated
qTof
374.137
1
gnps_Centratherin_pos_MplusH.mgf
MS2
GNPS-LIBRARY
rsilva, Denise Silva, Norberto Lopes
positive
2.742198879077645
0.7009669614091466
375.138
[M+H]+
17.38838507430607 ppm
-0.006523044000005029 Da