Spectrum CCMSLIB00003739957 for Coelichelin

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/C21H39N7O11/c1-13(31)17(25-19(33)15(23)6-3-9-27(38)12-30)20(34)28(39)10-4-7-16(21(35)36)24-18(32)14(22)5-2-8-26(37)11-29/h11-17,31,37-39H,2-10,22-23H2,1H3,(H,24,32)(H,25,33)(H,35,36)/t13-,14-,15-,16+,17-/m1/s1
C21H39N7O11
565.270755068
O=CN(O)CCCC(N)C(O)=NC(C(=O)O)CCCN(O)C(=O)C(N=C(O)C(N)CCCN(O)C=O)C(O)C
ZPJLQAOTGYKOBJ-OVYGPGRDSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Crude
qTof
565.271
0
f.mice/SC_-Fe_+Fe_YEME_Langzeit_Anfang_2015/160113_CYA_14_w_V.mzXML;
MS2
GNPS-LIBRARY
Bandow, Senges, mice
positive
4.0630408320156866
0.6207522963422698
566.28
[M+H]+
2.2514162605092394 ppm
0.0012749320000011721 Da