Spectrum TY000067 for Cinobufagin

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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
Natural Product; Steroid
InChI=1S/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m1/s1
SCULJPGYOQQXTK-OLRINKBESA-N
C26H34O6
442.235538808
O=C1OC=C(C=C1)C2C(OC(=O)C)C3OC34C5CCC6CC(O)CCC6(C)C5CCC24C

Mass Spectral Metadata

NameValue
TY000067
2016.01.19 (Created 2008.10.27, modified 2011.05.06)
Ken TANAKA
CC BY-SA
442.23554
Shimadzu LC20A-IT-TOFMS
LC-ESI-ITTOF
MS1
200 C
+4.50 kV
0.1 sec/scan
100-2000
Waters Atlantis T3 (2.1 x 150 mm, 5 um)
40 C
10 % B to 100 % B/40 min
0.2 ml/min
1268.901
5 mM ammonium acetate
CH3CN
[M+H]+
positive
0.546644025159176
0.7886406242287249