Spectrum CCMSLIB00005723200 for NCGC00180261-02!1,11,21-trihydroxy-1,6,11,16,21,26-hexazacyclohentriacontane-2,5,12,15,22,25-hexone [IIN-based on: CCMSLIB00000845569]

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/C25H44N6O9/c32-20-8-12-24(36)30(39)18-6-4-16-28-22(34)10-13-25(37)31(40)19-7-3-15-27-21(33)9-11-23(35)29(38)17-5-1-2-14-26-20/h38-40H,1-19H2,(H,26,32)(H,27,33)(H,28,34)
C25H44N6O9
572.3169769880001
O=C1N(O)CCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCN=C(O)CC1
YEUGMACLLZSLDG-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
Orbitrap
572.317
2
MSV0000083472_NIH_NP_QE_Pos2_0i1min_r80_mergeMSMS.mgf
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
Pieter Dorrestein, mpanitchpakdi, lfnothias/robinschmid
positive
1.789593360547551
0.8144790382406628
306.139
[M+Ca]2+