Spectrum CCMSLIB00005466010 for purealidin O

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
InChI=1S/C15H21Br2N5O4/c1-26-13-9(16)6-8(12(23)11(13)17)7-10(22-25)14(24)20-4-2-3-5-21-15(18)19/h6,23,25H,2-5,7H2,1H3,(H,20,24)(H4,18,19,21)/b22-10+
C15H21Br2N5O4
492.99602835200005
BrC=1C=C(C(O)=C(Br)C1OC)CC(=NO)C(O)=NCCCCNC(=N)N
VQVQKWFMTUMXDY-LSHDLFTRSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Crude
qTof
492.996
1
f.vagarwal/Solomon_Islands_2018/positive/mzxml/SI-371U_P1-E-4_01_2365.mzXML;
MS2
GNPS-LIBRARY
vagarwal, Vinayak Agarwal
positive
3.7732070083170437
0.6460261097432054
496.002
[M+H]+
4028.2128862382733 ppm
1.9980016479999563 Da