Spectrum CCMSLIB00000072095 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
ZPJLQAOTGYKOBJ-OVYGPGRDSA-N
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

Mass Spectral Metadata

NameValue
DI-ESI
Crude
Hybrid FT
0.0
1
Coelichelin_1K_LTQ_604_2374.mzXML
MS2
GNPS-LIBRARY
J Watrous, Dorrestein, zhz077
positive
3.995306328512745
0.6428895056998206
604.237
[M+K]+
218.54846359954732 ppm
-0.13205506799999966 Da