Spectrum CCMSLIB00000078041 for Irinotecan

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
97682-44-5
C33H38N4O6
586.279134936
O=C(OC=1C=CC2=NC=3C4=CC5=C(C(=O)N4CC3C(=C2C1)CC)COC(=O)C5(O)CC)N6CCC(N7CCCCC7)CC6
InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m1/s1
UWKQSNNFCGGAFS-MGBGTMOVSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
586.279
1
Plate1_21_40_GG2_01_16489.mzXML
MS2
GNPS-SELLECKCHEM-FDA-PART2
negarg, Garg_Neha, Dorrestein
positive
5.280739389664453
0.6512739874763447
587.286
[M+H]+
1.8814274476950223 ppm
-0.0011049360000470188 Da