Spectrum CCMSLIB00000081294 for Veraguensin

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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
19950-55-1
InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21-,22+/m0/s1
C22H28O5
372.193673996
O(C1=CC=C(C=C1OC)C2OC(C3=CC=C(OC)C(OC)=C3)C(C)C2C)C
JLJAVUZBHSLLJL-GKHNXXNSSA-N

Mass Spectral Metadata

NameValue
DI-ESI
Isolated
qTof
372.194
1
f.rsilva/q_tof_25_05/gnps_Veraguensin_pos_MplusNa.mgf;
MS2
GNPS-LIBRARY
rsilva, Denise Silva, Norberto Lopes
positive
0.9741093915193626
0.8866725791865236
395.178
[M+Na]+
13.776060408212974 ppm
-0.005443995999996787 Da