Spectrum CCMSLIB00005465588 for "2-((4R)-4-((5S,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethane-1-sulfonic acid"

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/C26H39NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-16,18-20,24H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,18-,19+,20+,24+,25+,26-/m1/s1
C26H39NO7S
509.244723588
O=C1CCC2(C)C(C1)CC(=O)C3C2CC(=O)C4(C)C(CCC34)C(C)CCC(O)=NCCS(=O)(=O)O
UBDJSBRKNHQFPD-PYGYYAGESA-N

Mass Spectral Metadata

NameValue
ESI
crude
qTof
509.245
1
emgentry/RBAs_POS_mzXML_including_add32/BA347_BC7_01_18259.mzXML
MS2
BILELIB19
mpanitchpakdi, Dorrestein, Emily Gentry
positive
4.509602762190503
0.6630517711634752
510.252
[M+H]+
1.3593048140724315 ppm
-6.935879999900862E-4 Da