Spectrum CCMSLIB00005722575 for NCGC00381451-01!(1S,4S,7R,10S,13S)-7,10-di(butan-2-yl)-4-propan-2-yl-15,16-dithia-3,6,9,12,18-pentazabicyclo[11.4.2]nonadecane-2,5,8,11,19-pentone [IIN-based: Match]

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
C23H39N5O5S2
529.239261348
OC1=NC2C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC1CSSC2)C(C)CC)C(C)CC)C(C)C
InChI=1S/C23H39N5O5S2/c1-7-12(5)17-22(32)25-14-9-34-35-10-15(24-19(14)29)20(30)26-16(11(3)4)21(31)27-18(13(6)8-2)23(33)28-17/h11-18H,7-10H2,1-6H3,(H,24,29)(H,25,32)(H,26,30)(H,27,31)(H,28,33)/t12-,13+,14+,15+,16-,17-,18+/m0/s1
PIXYPRXKMCTYQV-RJBILPHGSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
Orbitrap
529.239
1
MSV0000083472_NIH_NP_QE_Pos2_0i1min_r80_mergeMSMS.mgf
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
Pieter Dorrestein, mpanitchpakdi, lfnothias/robinschmid
positive
2.296885101343057
0.6753166145919399
530.247
[M+H]+
0.43630232713554534 ppm
-2.3134800005664147E-4 Da